For non-stationary complex dynamic systems,a standardized algorithm is developed to compute time correlation functions,addressing the limitations of traditional methods reliant on the stationary assumption.The propose...For non-stationary complex dynamic systems,a standardized algorithm is developed to compute time correlation functions,addressing the limitations of traditional methods reliant on the stationary assumption.The proposed algorithm integrates two-point and multi-point time correlation functions into a unified framework.Further,it is verified by a practical application in complex financial systems,demonstrating its potential in various complex dynamic systems.展开更多
Ab initio modeling of dynamic structure factors(DSF)and related density response properties in the warm dense matter(WDM)regime is a challenging computational task.The DSF,convolved with a probing X-ray beam and instr...Ab initio modeling of dynamic structure factors(DSF)and related density response properties in the warm dense matter(WDM)regime is a challenging computational task.The DSF,convolved with a probing X-ray beam and instrument function,is measured in X-ray Thom-son scattering(XRTS)experiments,which allow the study of electronic structure properties at the microscopic level.Among the various ab initio methods,linear-response time-dependent density-functional theory(LR-TDDFT)is a key framework for simulating the DSF.The standard approach in LR-TDDFT for computing the DSF relies on the orbital representation.A significant drawback of this method is the unfavorable scaling of the number of required empty bands as the wavenumber increases,making LR-TDDFT impractical for modeling XRTS measurements over large energy scales,such as in backward scattering geometry.In this work,we consider and test an alternative approach to LR-TDDFT that employs the Liouville–Lanczos(LL)method for simulating the DSF of WDM.This approach does not require empty states and allows the DSF at large momentum transfer values and over a broad frequency range to be accessed.We compare the results obtained from the LL method with those from the solution of Dyson’s equation using the standard LR-TDDFT within the projector augmented-wave formalism for isochorically heated aluminum and warm dense hydrogen.Additionally,we utilize exact path integral Monte Carlo results for the imaginary-time density-density correlation function(ITCF)of warm dense hydrogen to rigorously benchmark the LL approach.We discuss the application of the LL method for calculating DSFs and ITCFs at different wavenumbers,the effects of pseudopotentials,and the role of Lorentzian smearing.The successful validation of the LL method under WDM conditions makes it a valuable addition to the ab initio simulation landscape,supporting experimental efforts and advancing WDM theory.展开更多
For a general normed vector space,a special optimal value function called a maximal time function is considered.This covers the farthest distance function as a special case,and has a close relationship with the smalle...For a general normed vector space,a special optimal value function called a maximal time function is considered.This covers the farthest distance function as a special case,and has a close relationship with the smallest enclosing ball problem.Some properties of the maximal time function are proven,including the convexity,the lower semicontinuity,and the exact characterizations of its subdifferential formulas.展开更多
Isomorphism of the two-state system is heuristic in understanding the dynamical or statistical behavior of the simplest yet most quantum system that has no classical counterpart.We use the constraint phase space devel...Isomorphism of the two-state system is heuristic in understanding the dynamical or statistical behavior of the simplest yet most quantum system that has no classical counterpart.We use the constraint phase space developed in J.Chem.Phys.145,204105(2016);151,024105(2019);J.Phys.Chem.Lett.12,2496(2021),non-covariant phase space functions,time-dependent weight functions,and time-dependent normalization factors to construct a novel class of phase space representations of the exact population dynamics of the two-state quantum system.The equations of motion of the trajectory on constraint phase space are isomorphic to the time-dependent Schrödinger equation.The contribution of each trajectory to the integral expression for the population dynamics is always positive semi-definite.We also prove that the triangle window function approach,albeit proposed as a heuristic empirical model in J.Chem.Phys.145,144108(2016),is related to a special case of the novel class and leads to an isomorphic representation of the exact population dynamics of the two-state quantum system.展开更多
Static disorder plays a crucial role in the electronic dynamics and spec-troscopy of complex molecular sys-tems.Traditionally,obtaining ob-servables averaged over static disor-der requires thousands of realiza-tions v...Static disorder plays a crucial role in the electronic dynamics and spec-troscopy of complex molecular sys-tems.Traditionally,obtaining ob-servables averaged over static disor-der requires thousands of realiza-tions via direct sampling of the dis-order distribution,leading to high computational costs.In this work,we extend the auxiliary degree-of-freedom based matrix product state(MPS)method to handle system-bath correlated thermal equilibrium initial states,which can capture static disorder effects using a one-shot quantum dynamical simulation.We validate the effectiveness of the extended method by computing the dipole-dipole time correlation function of the Holstein model relevant to the emission spectrum of molecular aggregates.Our results show that the one-shot method is very accu-rate with only a moderate increase in MPS bond dimension,thereby significantly reducing computational cost.Moreover,it enables the generation of a much larger number of samples than the conventional direct sampling method at negligible additional cost,thus reducing sta-tistical errors.This method provides a broadly useful tool for calculating equilibrium time cor-relation functions in system-bath coupled models with static disorder.展开更多
An earthquake of Ms= 6, 9 occurred at the Gonghe, Qinghai Province, China on April 26, 1990. Three larger aftershocks took place at the same region, Ms= 5. 0 on May 7, 1990, Ms= 6. 0 on Jan. 3, 1994 and Ms= 5. 7on Feb...An earthquake of Ms= 6, 9 occurred at the Gonghe, Qinghai Province, China on April 26, 1990. Three larger aftershocks took place at the same region, Ms= 5. 0 on May 7, 1990, Ms= 6. 0 on Jan. 3, 1994 and Ms= 5. 7on Feb. 16, 1994. The long-period recordings of the main shock from China Digital Seismograph Network (CDSN) are deconvolved for the source time functions by the correspondent0 recordings of the three aftershocks asempirical Green's functions (EGFs). No matter which aftershock is taken as EGF, the relative source time functions (RSTFs) Obtained are nearly identical. The RSTFs suggest the Ms= 6. 9 event consists of at least two subevents with approximately equal size whose occurrence times are about 30 s apart, the first one has a duration of 12 s and a rise time of about 5 s, and the second one has a duration of 17 s and a rise time of about & s. COmParing the RSTFs obtained from P- and SH-phases respectively, we notice that those from SH-phases are a slightly more complex than those from p-phases, implying other finer subevents exist during the process of the main shock. It is interesting that the results from the EGF deconvolution of long-Period way form data are in good agreement with the results from the moment tensor inversion and from the EGF deconvolution of broadband waveform data. Additionally, the two larger aftershocks are deconvolved for their RSTFs. The deconvolution results show that the processes of the Ms= 6. 0 event on Jan. 3, 1994 and the Ms= 5. 7 event on Feb. 16,1994 are quite simple, both RSTFs are single impulses.The RSTFs of the Ms= 6. 9 main shock obtained from different stations are noticed to be azimuthally dependent, whose shapes are a slightly different with different stations. However, the RSTFs of the two smaller aftershocks are not azimuthally dependent. The integrations of RSTFs over the processes are quite close to each other, i. e., the scalar seismic moments estimated from different stations are in good agreement. Finally the scalar seismic moments of the three aftershocks are compared. The relative scalar seismic moment Of the three aftershocks deduced from the relative scalar seismic moments of the Ms=6. 9 main shock are very close to those inverted directly from the EGF deconvolution. The relative scalar seismic moment of the Ms =6. 9 main shock calculated using the three aftershocks as EGF are 22 (the Ms= 6. 0 aftershock being EGF), 26 (the Ms= 5. 7 aftershock being EGF) and 66 (the Ms= 5. 5 aftershock being EGF), respectively. Deducingfrom those results, the relative scalar sesimic moments of the Ms= 6. 0 to the Ms= 5. 7 events, the Ms= 6. 0 tothe Ms= 5. 5 events and the Ms= 5. 7 to the Ms= 5. 5 events are 1. 18, 3. 00 and 2. 54, respectively. The correspondent relative scalar seismic moments calculated directly from the waveform recordings are 1. 15, 3. 43, and 3. 05.展开更多
The surface subsidence is a common environmental hazard in mined-out area. Based on careful analysis of the regularity of surface subsidence in mined-out area, we proposed a new time function based on Harris curve mod...The surface subsidence is a common environmental hazard in mined-out area. Based on careful analysis of the regularity of surface subsidence in mined-out area, we proposed a new time function based on Harris curve model in consideration of the shortage of current surface subsidence time functions. By analyzing the characteristics of the new time function, we found that it could meet the dynamic process, the velocity change process and the acceleration change process during surface subsidence. Then its rationality had been verified through project cases. The results show that the proposed time function model can give a good reflection of the regularity of surface subsidence in mined-out area and can accurately predict surface subsidence. And the prediction data of the model are a little greater than measured data on condition of proper measured data quantity, which is safety in the engineering. This model provides a new method for the analysis of surface subsidence in mined-out area and reference for future prediction, and it is valuable to engineering application.展开更多
This paper examines the causal relationship between oil prices and the Gross Domestic Product(GDP)in the Kingdom of Saudi Arabia.The study is carried out by a data set collected quarterly,by Saudi Arabian Monetary Aut...This paper examines the causal relationship between oil prices and the Gross Domestic Product(GDP)in the Kingdom of Saudi Arabia.The study is carried out by a data set collected quarterly,by Saudi Arabian Monetary Authority,over a period from 1974 to 2016.We seek how a change in real crude oil price affects the GDP of KSA.Based on a new technique,we treat this data in its continuous path.Precisely,we analyze the causality between these two variables,i.e.,oil prices and GDP,by using their yearly curves observed in the four quarters of each year.We discuss the causality in the sense of Granger,which requires the stationarity of the data.Thus,in the first Step,we test the stationarity by using the Monte Carlo test of a functional time series stationarity.Our main goal is treated in the second step,where we use the functional causality idea to model the co-variability between these variables.We show that the two series are not integrated;there is one causality between these two variables.All the statistical analyzes were performed using R software.展开更多
A large earthquake (Mw=7.6) occurred in Jiji (Chi-Chi), Taiwan, China on September 20, 1999, and was followed by many moderate-size shocks in the following days. Two of the largest aftershocks with the magnitudes of M...A large earthquake (Mw=7.6) occurred in Jiji (Chi-Chi), Taiwan, China on September 20, 1999, and was followed by many moderate-size shocks in the following days. Two of the largest aftershocks with the magnitudes of Mw=6.1 and Mw=6.2, respectively, were used as empirical Green's functions (EGFs) to obtain the source time functions (STFs) of the main shock from long-period waveform data of the Global Digital Seismograph Network (GDSN) including IRIS, GEOSCOPE and CDSN. For the Mw=6.1 aftershock of September 22, there were 97 pairs of phases clear enough from 78 recordings of 26 stations; for the Mw=6.2 aftershock of September 25, there were 81 pairs of phases clear enough from 72 recordings of 24 stations. For each station, 2 types of STFs were retrieved, which are called P-STF and S-STF due to being from P and S phases, respectively. Totally, 178 STF individuals were obtained for source-process analysis of the main shock. It was noticed that, in general, STFs from most of the stations had similarities except that those in special azimuths looked different or odd due to the mechanism difference between the main shock and the aftershocks; and in detail, the shapes of the STFs varied with azimuth. Both of them reflected the stability and reliability of the retrieved STFs. The comprehensive analysis of those STFs suggested that this event consisted of two sub-events, the total duration time was about 26 s, and on the average, the second event was about 7 s later than the first one, and the moment-rate amplitude of the first event was about 15% larger than that of the second one.展开更多
Based on the existing continuous borehole strain observation,the multiquadric function fitting method was used to deal with time series data. The impact of difference kernel function parameters was discussed to obtain...Based on the existing continuous borehole strain observation,the multiquadric function fitting method was used to deal with time series data. The impact of difference kernel function parameters was discussed to obtain a valuable fitting result,from which the physical connotation of the original data and its possible applications were analyzed.Meanwhile,a brief comparison was made between the results of multiquadric function fitting and polynomial fitting.展开更多
This paper applies a new formulation to do moment tensor inversion for earthquakes in the Kushiro area of Japan. Comparing with conventional moment tensor inversion method, the new one takes the effect of source time ...This paper applies a new formulation to do moment tensor inversion for earthquakes in the Kushiro area of Japan. Comparing with conventional moment tensor inversion method, the new one takes the effect of source time function into consideration. For the inversion, best solution is obtained by minimizing the difference between the observed seismograms and the synthetic ones. And the best-fitting focal depth is determined from the variance reduction. The results indicate that half duration of source time function is proportional to the magnitude of earthquakes. Large earthquakes have long half duration, whereas that of moderate-small earthquakes is comparatively shorter. The focal mechanisms of all three earthquakes are of thrust fault type, which is mainly ascribed to the collision of the North American plate with the Eurasia plate in the late Cretaceous or Paleogene.展开更多
The lumped time distribution functions were proposed, which can be used for describing the dynamicsystems with two or more than two states of the end of growing polymer chain during chain addition polymerization.Numer...The lumped time distribution functions were proposed, which can be used for describing the dynamicsystems with two or more than two states of the end of growing polymer chain during chain addition polymerization.Numerical analysis of the lumped time distribution functions was carried out. The method for calculating molecularweight distribution of polymer in the stable free radical polymerization and more general cases was developed basedon the lumped time distribution functions.展开更多
In this study,application of the spectral representation method for generation of endurance time excitation functions is introduced.Using this method,the intensifying acceleration time series is generated so that its ...In this study,application of the spectral representation method for generation of endurance time excitation functions is introduced.Using this method,the intensifying acceleration time series is generated so that its acceleration response spectrum in any desired time duration is compatible with a time-scaled predefined acceleration response spectrum.For this purpose,simulated stationary acceleration time series is multiplied by the time dependent linear modulation function,then using a simple iterative scheme,it is forced to match a target acceleration response spectrum.It is shown that the generated samples have excellent conformity in low frequency,which is useful for nonlinear endurance time analysis.In the second part of this study,it is shown that this procedure can be extended to generate a set of spatially correlated endurance time excitation functions.This makes it possible to assess the performance of long structures under multi-support seismic excitation using endurance time analysis.展开更多
By establishing the concepts of fuzzy approaching set and fuzzy approaching functional mapping and making research on them, a new method for time series prediction is introduced.
Suppose X is a Banach space, and A is a closed operator. We give some equivalent conditions between A generating a local integrated cosine functions and the existence of solutions of abstract Cauchy problems.
The study of various oxidation states of chromium with Sargassum <i>sp</i>. is of particular interest since hexavalent chromium </span><span style="font-size:10.0pt;font-family:""&g...The study of various oxidation states of chromium with Sargassum <i>sp</i>. is of particular interest since hexavalent chromium </span><span style="font-size:10.0pt;font-family:"">is </span><span style="font-size:10.0pt;font-family:"">reduced to trivalent chromium in </span><span style="font-size:10.0pt;font-family:"">an </span><span style="font-size:10.0pt;font-family:"">aqueous solution. In this study, a systematic density functional theory (DFT) calculations were performed to study the interactions of transition metal chromium ion with different oxidation states and spin states with the <i>Sar</i></span><i><span style="font-size:10.0pt;font-family:"">gassum sp</span></i><span style="font-size:10.0pt;font-family:"">. decorated with carboxylate</span><span style="font-size:10.0pt;font-family:""> </span><span style="font-size:10.0pt;font-family:"">(acetate) at the wB97XD/6-311++</span><span style="font-size:10.0pt;font-family:""> </span><span style="font-size:10.0pt;font-family:"">G(d,p)</span><span style="font-size:10.0pt;font-family:""> </span><span style="font-size:10.0pt;font-family:"">level of theory. The structures and binding energies of chromium met<span>al</span></span><span style="font-size:10.0pt;font-family:"">-</span><span style="font-size:10.0pt;font-family:"">carboxylate complexes at various oxidation states and spin states in gas</span><span style="font-size:10.0pt;font-family:""> phase were examined. The coordination strength of Cr(VI) with the acetate <span>ligand was predominantly the strongest compare</span></span><span style="font-size:10.0pt;font-family:"">d</span><span style="font-size:10.0pt;font-family:""> to the other oxidation</span><span style="font-size:10.0pt;font-family:""> states. <span>Vibrational frequency analysis, for the homoleptic monomers of tris</span> <span>[</span><span>Cr<sup>III</sup>(AC)<sub>3</sub>]<sup>0</sup> and </span>[Cr<sup>VI</sup>(AC)<sub>3</sub>]<sup>3+</sup> complexes, illustrate good harmony with the experimental and<span> theoretical calculated frequencies. Using the time</span></span><span style="font-size:10.0pt;font-family:"">-</span><span style="font-size:10.0pt;font-family:"">dependent DFT</span><span style="font-size:10.0pt;font-family:""> (TD-DFT) at the level of CAM-B3LYP/6-311++G(d,p), the vertical excitation energies were obtained. The stabilization energies derived using the second order perturbation </span><span style="font-size:10.0pt;font-family:"">theory, <i>E</i><sub>ij</sub><sup>(2)</sup>, of NBO analysis confirmed the greater charge transfer for the</span><span style="font-size:10.0pt;font-family:""> observed trends in the metal binding. The calculated binding </span><span style="font-size:10.0pt;font-family:"">energies</span><span style="font-size:10.0pt;font-family:""> </span><span style="font-size:10.0pt;font-family:"">(ΔE) and interactions energies </span><span style="font-size:10.0pt;font-family:Symbol;">S</span><i><span style="font-size:10.0pt;font-family:"">E</span></i><sub><span style="font-size:10.0pt;font-family:"">ij</span></sub><sup><span style="font-size:10.0pt;font-family:"">(2)</span></sup><span style="font-size:10.0pt;font-family:""> favor</span><span style="font-size:10.0pt;font-family:""> </span><span style="font-size:10.0pt;font-family:"">the formation of</span><span style="font-size:10.0pt;font-family:""> [Cr<sup>VI</sup>(AC)<sub>3</sub>]<sup>3+</sup> complexes. The findings of this study identify efficient electronic factors as major contributors to the metal binding affinities, with promising possibilities for the design of metal-ligand complexes and sensing of the metal ions.展开更多
It has been a period of time since the concept of scenario earthquake was proposed, but this concept has rarely been used in seismic safety evaluation in China since then. Meanwhile, because of the uncertainties of ma...It has been a period of time since the concept of scenario earthquake was proposed, but this concept has rarely been used in seismic safety evaluation in China since then. Meanwhile, because of the uncertainties of magnitudes-distances pairs, there is large arbitrariness while determining the envelope function of time histories in seismic hazard analysis. In this paper, we describe a method to control the envelope functions of the time histories by introducing the most-likely combinations of magnitude and distance of the scenario earthquakes based on a probabilistic method, revise the software of the ellipse model for seismic hazard analysis, and give a computation example.展开更多
Several studies showed that the breast cancer incidence rates are higher in high-income (developed) countries, due to the link of breast cancer with several risk factors and the presence of systematic screening polici...Several studies showed that the breast cancer incidence rates are higher in high-income (developed) countries, due to the link of breast cancer with several risk factors and the presence of systematic screening policies. Some of the authors suggest that lower breast cancer incidence rates in low-income (developing) countries probably reflect international variation in hormonal factors and accessibility to early detection facilities. Recent studies showed that the breast cancer increased rapidly among women in Pakistan (a developing country) and it became the first malignancy among females of Pakistan. Although, the incidence rates may contain important evidence for understanding and control of the disease;however in Pakistan, the breast cancer incidence data have never been available in the last five decades since independence;rather, only hospital-based data are available. In this study, we intend to apply Functional Time Series (FTS) models to the breast cancer incidence rates of United State (developed country), and to see the difference between various components (age and time) of Functional Time Series (FTS) models applied independently on the breast cancer incidence rates of Karachi (Pakistan) and US. Past studies have already suggested that the incidence of US breast cancer cases was expected to increase in the coming decades. A progressive increase in the number of new cases is already predetermined by the high birth rate that occurred during the middle part of the century, and it will lead to nearly a doubling in the number of cases in about 4 decades. We also obtain 15 years predictions of breast cancer incidence rates in United States and compare them with the forecasts of incidence curves for Karachi. Development of methods for cancer incidence trend forecasting can provide a sound and accurate foundation for planning a comprehensive national strategy for optimal partitioning of research resources between the need for development of new treatments and the need for new research directed toward primary preventive measures.展开更多
Owing to its unique ability to capture volumetric tomographic information with a single light flash,optoacoustic(OA)tomography has recently demonstrated ultrafast imaging speeds ultimately limited by the ultrasound ti...Owing to its unique ability to capture volumetric tomographic information with a single light flash,optoacoustic(OA)tomography has recently demonstrated ultrafast imaging speeds ultimately limited by the ultrasound time-of-flight.The method's scalability and the achievable spatial resolution are yet limited by the narrow bandwidth of piezo-composite arrays currently employed for OA signal detection.Here we report on the first implementation of high-density spherical array technology based on flexible polyvinylidene difluoride films featuring ultrawideband(0.3-40 MHz)sub mm^(2)area elements,thus enabling real-time multi-scale volumetric imaging with 22-35μm spatial resolution,superior image fidelity and over an order of magnitude signal-to-noise enhancement compared to piezo-composite equivalents.We further demonstrate five-dimensional(spectroscopic,time-resolved,volumetric)imaging capabilities by visualizing fast stimulus-evoked cerebral oxygenation changes in mice and performing real-time functional angiography of deep human micro-vasculature.The new technology thus leverages the true potential of OA for quantitative high-resolution visualization of rapid bio-dynamics across scales.展开更多
The reactions of anionic zirconium oxide clusters ZrxOy- with C2H6 and C4H10 are investi-gated by a time of flight mass spectrometer coupled with a laser vaporization cluster source.Hydrogen containing products Zr2O5H...The reactions of anionic zirconium oxide clusters ZrxOy- with C2H6 and C4H10 are investi-gated by a time of flight mass spectrometer coupled with a laser vaporization cluster source.Hydrogen containing products Zr2O5H- and Zr3O7H- are observed after the reaction. Den-sity functional theory calculations indicate that the hydrogen abstraction is favorable in the reaction of Zr2O5- with C2H6, which supports that the observed Zr2O5H- and Zr3O7H- are due to hydrogen atom abstraction from the alkane molecules. This work shows a newpossible pathway in the reaction of zirconium oxide cluster anions with alkane molecules.展开更多
基金Project supported by the Postdoctoral Fellowship Program of China Postdoctoral Science Foundation(Grant No.GZC20231050)the National Natural Science Foundation of China(Grant Nos.12175193 and 11905183)the 13th Five-year plan for Education Science Funding of Guangdong Province(Grant No.2021GXJK349)。
文摘For non-stationary complex dynamic systems,a standardized algorithm is developed to compute time correlation functions,addressing the limitations of traditional methods reliant on the stationary assumption.The proposed algorithm integrates two-point and multi-point time correlation functions into a unified framework.Further,it is verified by a practical application in complex financial systems,demonstrating its potential in various complex dynamic systems.
基金supported by the Center for Advanced Systems Understanding(CASUS),financed by Germany’s Federal Ministry of Education and Research(BMBF)and the Saxon State Government out of the State Budget approved by the Saxon State Parliamentfunding from the European Research Council(ERC)under the European Union’s Horizon 2022 research and innovation programme(Grant Agreement No.101076233,“PREXTREME”)funding from the European Union’s Just Transition Fund(JTF)within the project Röntgenlaser-Optimierung der Laserfusion(ROLF),Contract No.5086999001,co-financed by the Saxon State Government out of the State Budget approved by the Saxon State Parliament.
文摘Ab initio modeling of dynamic structure factors(DSF)and related density response properties in the warm dense matter(WDM)regime is a challenging computational task.The DSF,convolved with a probing X-ray beam and instrument function,is measured in X-ray Thom-son scattering(XRTS)experiments,which allow the study of electronic structure properties at the microscopic level.Among the various ab initio methods,linear-response time-dependent density-functional theory(LR-TDDFT)is a key framework for simulating the DSF.The standard approach in LR-TDDFT for computing the DSF relies on the orbital representation.A significant drawback of this method is the unfavorable scaling of the number of required empty bands as the wavenumber increases,making LR-TDDFT impractical for modeling XRTS measurements over large energy scales,such as in backward scattering geometry.In this work,we consider and test an alternative approach to LR-TDDFT that employs the Liouville–Lanczos(LL)method for simulating the DSF of WDM.This approach does not require empty states and allows the DSF at large momentum transfer values and over a broad frequency range to be accessed.We compare the results obtained from the LL method with those from the solution of Dyson’s equation using the standard LR-TDDFT within the projector augmented-wave formalism for isochorically heated aluminum and warm dense hydrogen.Additionally,we utilize exact path integral Monte Carlo results for the imaginary-time density-density correlation function(ITCF)of warm dense hydrogen to rigorously benchmark the LL approach.We discuss the application of the LL method for calculating DSFs and ITCFs at different wavenumbers,the effects of pseudopotentials,and the role of Lorentzian smearing.The successful validation of the LL method under WDM conditions makes it a valuable addition to the ab initio simulation landscape,supporting experimental efforts and advancing WDM theory.
基金supported by the National Natural Science Foundation of China(11201324)the Fok Ying Tuny Education Foundation(141114)the Sichuan Technology Program(2022ZYD0011,2022NFSC1852).
文摘For a general normed vector space,a special optimal value function called a maximal time function is considered.This covers the farthest distance function as a special case,and has a close relationship with the smallest enclosing ball problem.Some properties of the maximal time function are proven,including the convexity,the lower semicontinuity,and the exact characterizations of its subdifferential formulas.
文摘Isomorphism of the two-state system is heuristic in understanding the dynamical or statistical behavior of the simplest yet most quantum system that has no classical counterpart.We use the constraint phase space developed in J.Chem.Phys.145,204105(2016);151,024105(2019);J.Phys.Chem.Lett.12,2496(2021),non-covariant phase space functions,time-dependent weight functions,and time-dependent normalization factors to construct a novel class of phase space representations of the exact population dynamics of the two-state quantum system.The equations of motion of the trajectory on constraint phase space are isomorphic to the time-dependent Schrödinger equation.The contribution of each trajectory to the integral expression for the population dynamics is always positive semi-definite.We also prove that the triangle window function approach,albeit proposed as a heuristic empirical model in J.Chem.Phys.145,144108(2016),is related to a special case of the novel class and leads to an isomorphic representation of the exact population dynamics of the two-state quantum system.
基金supported by the National Natural Science Foundation of China(No.22273005 and No.22422301)the Innovation Program for Quantum Science and Technology(No.2023ZD0300200)+1 种基金the National Security Academic Foundation(No.U2330201)the Fundamental Research Funds for the Central Universities.
文摘Static disorder plays a crucial role in the electronic dynamics and spec-troscopy of complex molecular sys-tems.Traditionally,obtaining ob-servables averaged over static disor-der requires thousands of realiza-tions via direct sampling of the dis-order distribution,leading to high computational costs.In this work,we extend the auxiliary degree-of-freedom based matrix product state(MPS)method to handle system-bath correlated thermal equilibrium initial states,which can capture static disorder effects using a one-shot quantum dynamical simulation.We validate the effectiveness of the extended method by computing the dipole-dipole time correlation function of the Holstein model relevant to the emission spectrum of molecular aggregates.Our results show that the one-shot method is very accu-rate with only a moderate increase in MPS bond dimension,thereby significantly reducing computational cost.Moreover,it enables the generation of a much larger number of samples than the conventional direct sampling method at negligible additional cost,thus reducing sta-tistical errors.This method provides a broadly useful tool for calculating equilibrium time cor-relation functions in system-bath coupled models with static disorder.
文摘An earthquake of Ms= 6, 9 occurred at the Gonghe, Qinghai Province, China on April 26, 1990. Three larger aftershocks took place at the same region, Ms= 5. 0 on May 7, 1990, Ms= 6. 0 on Jan. 3, 1994 and Ms= 5. 7on Feb. 16, 1994. The long-period recordings of the main shock from China Digital Seismograph Network (CDSN) are deconvolved for the source time functions by the correspondent0 recordings of the three aftershocks asempirical Green's functions (EGFs). No matter which aftershock is taken as EGF, the relative source time functions (RSTFs) Obtained are nearly identical. The RSTFs suggest the Ms= 6. 9 event consists of at least two subevents with approximately equal size whose occurrence times are about 30 s apart, the first one has a duration of 12 s and a rise time of about 5 s, and the second one has a duration of 17 s and a rise time of about & s. COmParing the RSTFs obtained from P- and SH-phases respectively, we notice that those from SH-phases are a slightly more complex than those from p-phases, implying other finer subevents exist during the process of the main shock. It is interesting that the results from the EGF deconvolution of long-Period way form data are in good agreement with the results from the moment tensor inversion and from the EGF deconvolution of broadband waveform data. Additionally, the two larger aftershocks are deconvolved for their RSTFs. The deconvolution results show that the processes of the Ms= 6. 0 event on Jan. 3, 1994 and the Ms= 5. 7 event on Feb. 16,1994 are quite simple, both RSTFs are single impulses.The RSTFs of the Ms= 6. 9 main shock obtained from different stations are noticed to be azimuthally dependent, whose shapes are a slightly different with different stations. However, the RSTFs of the two smaller aftershocks are not azimuthally dependent. The integrations of RSTFs over the processes are quite close to each other, i. e., the scalar seismic moments estimated from different stations are in good agreement. Finally the scalar seismic moments of the three aftershocks are compared. The relative scalar seismic moment Of the three aftershocks deduced from the relative scalar seismic moments of the Ms=6. 9 main shock are very close to those inverted directly from the EGF deconvolution. The relative scalar seismic moment of the Ms =6. 9 main shock calculated using the three aftershocks as EGF are 22 (the Ms= 6. 0 aftershock being EGF), 26 (the Ms= 5. 7 aftershock being EGF) and 66 (the Ms= 5. 5 aftershock being EGF), respectively. Deducingfrom those results, the relative scalar sesimic moments of the Ms= 6. 0 to the Ms= 5. 7 events, the Ms= 6. 0 tothe Ms= 5. 5 events and the Ms= 5. 7 to the Ms= 5. 5 events are 1. 18, 3. 00 and 2. 54, respectively. The correspondent relative scalar seismic moments calculated directly from the waveform recordings are 1. 15, 3. 43, and 3. 05.
基金supported by the Key Program of the National Natural Science Foundation of China (No. 50334060)
文摘The surface subsidence is a common environmental hazard in mined-out area. Based on careful analysis of the regularity of surface subsidence in mined-out area, we proposed a new time function based on Harris curve model in consideration of the shortage of current surface subsidence time functions. By analyzing the characteristics of the new time function, we found that it could meet the dynamic process, the velocity change process and the acceleration change process during surface subsidence. Then its rationality had been verified through project cases. The results show that the proposed time function model can give a good reflection of the regularity of surface subsidence in mined-out area and can accurately predict surface subsidence. And the prediction data of the model are a little greater than measured data on condition of proper measured data quantity, which is safety in the engineering. This model provides a new method for the analysis of surface subsidence in mined-out area and reference for future prediction, and it is valuable to engineering application.
基金the financial support through the General Research Program under project number GRP-73-41.
文摘This paper examines the causal relationship between oil prices and the Gross Domestic Product(GDP)in the Kingdom of Saudi Arabia.The study is carried out by a data set collected quarterly,by Saudi Arabian Monetary Authority,over a period from 1974 to 2016.We seek how a change in real crude oil price affects the GDP of KSA.Based on a new technique,we treat this data in its continuous path.Precisely,we analyze the causality between these two variables,i.e.,oil prices and GDP,by using their yearly curves observed in the four quarters of each year.We discuss the causality in the sense of Granger,which requires the stationarity of the data.Thus,in the first Step,we test the stationarity by using the Monte Carlo test of a functional time series stationarity.Our main goal is treated in the second step,where we use the functional causality idea to model the co-variability between these variables.We show that the two series are not integrated;there is one causality between these two variables.All the statistical analyzes were performed using R software.
基金State Natural Science Foundation of China (49904004) and IPGP of France.Contribution No. 02FE2007, Institute of Geophysics, Ch
文摘A large earthquake (Mw=7.6) occurred in Jiji (Chi-Chi), Taiwan, China on September 20, 1999, and was followed by many moderate-size shocks in the following days. Two of the largest aftershocks with the magnitudes of Mw=6.1 and Mw=6.2, respectively, were used as empirical Green's functions (EGFs) to obtain the source time functions (STFs) of the main shock from long-period waveform data of the Global Digital Seismograph Network (GDSN) including IRIS, GEOSCOPE and CDSN. For the Mw=6.1 aftershock of September 22, there were 97 pairs of phases clear enough from 78 recordings of 26 stations; for the Mw=6.2 aftershock of September 25, there were 81 pairs of phases clear enough from 72 recordings of 24 stations. For each station, 2 types of STFs were retrieved, which are called P-STF and S-STF due to being from P and S phases, respectively. Totally, 178 STF individuals were obtained for source-process analysis of the main shock. It was noticed that, in general, STFs from most of the stations had similarities except that those in special azimuths looked different or odd due to the mechanism difference between the main shock and the aftershocks; and in detail, the shapes of the STFs varied with azimuth. Both of them reflected the stability and reliability of the retrieved STFs. The comprehensive analysis of those STFs suggested that this event consisted of two sub-events, the total duration time was about 26 s, and on the average, the second event was about 7 s later than the first one, and the moment-rate amplitude of the first event was about 15% larger than that of the second one.
基金sponsored by the Annual Earthquake Tracking Task,CEA(2017010214)
文摘Based on the existing continuous borehole strain observation,the multiquadric function fitting method was used to deal with time series data. The impact of difference kernel function parameters was discussed to obtain a valuable fitting result,from which the physical connotation of the original data and its possible applications were analyzed.Meanwhile,a brief comparison was made between the results of multiquadric function fitting and polynomial fitting.
基金supported by the National Natural Science Foundation of China (Nos.41004020 and IS201102643)
文摘This paper applies a new formulation to do moment tensor inversion for earthquakes in the Kushiro area of Japan. Comparing with conventional moment tensor inversion method, the new one takes the effect of source time function into consideration. For the inversion, best solution is obtained by minimizing the difference between the observed seismograms and the synthetic ones. And the best-fitting focal depth is determined from the variance reduction. The results indicate that half duration of source time function is proportional to the magnitude of earthquakes. Large earthquakes have long half duration, whereas that of moderate-small earthquakes is comparatively shorter. The focal mechanisms of all three earthquakes are of thrust fault type, which is mainly ascribed to the collision of the North American plate with the Eurasia plate in the late Cretaceous or Paleogene.
文摘The lumped time distribution functions were proposed, which can be used for describing the dynamicsystems with two or more than two states of the end of growing polymer chain during chain addition polymerization.Numerical analysis of the lumped time distribution functions was carried out. The method for calculating molecularweight distribution of polymer in the stable free radical polymerization and more general cases was developed basedon the lumped time distribution functions.
文摘In this study,application of the spectral representation method for generation of endurance time excitation functions is introduced.Using this method,the intensifying acceleration time series is generated so that its acceleration response spectrum in any desired time duration is compatible with a time-scaled predefined acceleration response spectrum.For this purpose,simulated stationary acceleration time series is multiplied by the time dependent linear modulation function,then using a simple iterative scheme,it is forced to match a target acceleration response spectrum.It is shown that the generated samples have excellent conformity in low frequency,which is useful for nonlinear endurance time analysis.In the second part of this study,it is shown that this procedure can be extended to generate a set of spatially correlated endurance time excitation functions.This makes it possible to assess the performance of long structures under multi-support seismic excitation using endurance time analysis.
文摘By establishing the concepts of fuzzy approaching set and fuzzy approaching functional mapping and making research on them, a new method for time series prediction is introduced.
文摘Suppose X is a Banach space, and A is a closed operator. We give some equivalent conditions between A generating a local integrated cosine functions and the existence of solutions of abstract Cauchy problems.
文摘The study of various oxidation states of chromium with Sargassum <i>sp</i>. is of particular interest since hexavalent chromium </span><span style="font-size:10.0pt;font-family:"">is </span><span style="font-size:10.0pt;font-family:"">reduced to trivalent chromium in </span><span style="font-size:10.0pt;font-family:"">an </span><span style="font-size:10.0pt;font-family:"">aqueous solution. In this study, a systematic density functional theory (DFT) calculations were performed to study the interactions of transition metal chromium ion with different oxidation states and spin states with the <i>Sar</i></span><i><span style="font-size:10.0pt;font-family:"">gassum sp</span></i><span style="font-size:10.0pt;font-family:"">. decorated with carboxylate</span><span style="font-size:10.0pt;font-family:""> </span><span style="font-size:10.0pt;font-family:"">(acetate) at the wB97XD/6-311++</span><span style="font-size:10.0pt;font-family:""> </span><span style="font-size:10.0pt;font-family:"">G(d,p)</span><span style="font-size:10.0pt;font-family:""> </span><span style="font-size:10.0pt;font-family:"">level of theory. The structures and binding energies of chromium met<span>al</span></span><span style="font-size:10.0pt;font-family:"">-</span><span style="font-size:10.0pt;font-family:"">carboxylate complexes at various oxidation states and spin states in gas</span><span style="font-size:10.0pt;font-family:""> phase were examined. The coordination strength of Cr(VI) with the acetate <span>ligand was predominantly the strongest compare</span></span><span style="font-size:10.0pt;font-family:"">d</span><span style="font-size:10.0pt;font-family:""> to the other oxidation</span><span style="font-size:10.0pt;font-family:""> states. <span>Vibrational frequency analysis, for the homoleptic monomers of tris</span> <span>[</span><span>Cr<sup>III</sup>(AC)<sub>3</sub>]<sup>0</sup> and </span>[Cr<sup>VI</sup>(AC)<sub>3</sub>]<sup>3+</sup> complexes, illustrate good harmony with the experimental and<span> theoretical calculated frequencies. Using the time</span></span><span style="font-size:10.0pt;font-family:"">-</span><span style="font-size:10.0pt;font-family:"">dependent DFT</span><span style="font-size:10.0pt;font-family:""> (TD-DFT) at the level of CAM-B3LYP/6-311++G(d,p), the vertical excitation energies were obtained. The stabilization energies derived using the second order perturbation </span><span style="font-size:10.0pt;font-family:"">theory, <i>E</i><sub>ij</sub><sup>(2)</sup>, of NBO analysis confirmed the greater charge transfer for the</span><span style="font-size:10.0pt;font-family:""> observed trends in the metal binding. The calculated binding </span><span style="font-size:10.0pt;font-family:"">energies</span><span style="font-size:10.0pt;font-family:""> </span><span style="font-size:10.0pt;font-family:"">(ΔE) and interactions energies </span><span style="font-size:10.0pt;font-family:Symbol;">S</span><i><span style="font-size:10.0pt;font-family:"">E</span></i><sub><span style="font-size:10.0pt;font-family:"">ij</span></sub><sup><span style="font-size:10.0pt;font-family:"">(2)</span></sup><span style="font-size:10.0pt;font-family:""> favor</span><span style="font-size:10.0pt;font-family:""> </span><span style="font-size:10.0pt;font-family:"">the formation of</span><span style="font-size:10.0pt;font-family:""> [Cr<sup>VI</sup>(AC)<sub>3</sub>]<sup>3+</sup> complexes. The findings of this study identify efficient electronic factors as major contributors to the metal binding affinities, with promising possibilities for the design of metal-ligand complexes and sensing of the metal ions.
基金sponsored under the keyresearch project of social development of Zhejiang Province(2005C23075)
文摘It has been a period of time since the concept of scenario earthquake was proposed, but this concept has rarely been used in seismic safety evaluation in China since then. Meanwhile, because of the uncertainties of magnitudes-distances pairs, there is large arbitrariness while determining the envelope function of time histories in seismic hazard analysis. In this paper, we describe a method to control the envelope functions of the time histories by introducing the most-likely combinations of magnitude and distance of the scenario earthquakes based on a probabilistic method, revise the software of the ellipse model for seismic hazard analysis, and give a computation example.
文摘Several studies showed that the breast cancer incidence rates are higher in high-income (developed) countries, due to the link of breast cancer with several risk factors and the presence of systematic screening policies. Some of the authors suggest that lower breast cancer incidence rates in low-income (developing) countries probably reflect international variation in hormonal factors and accessibility to early detection facilities. Recent studies showed that the breast cancer increased rapidly among women in Pakistan (a developing country) and it became the first malignancy among females of Pakistan. Although, the incidence rates may contain important evidence for understanding and control of the disease;however in Pakistan, the breast cancer incidence data have never been available in the last five decades since independence;rather, only hospital-based data are available. In this study, we intend to apply Functional Time Series (FTS) models to the breast cancer incidence rates of United State (developed country), and to see the difference between various components (age and time) of Functional Time Series (FTS) models applied independently on the breast cancer incidence rates of Karachi (Pakistan) and US. Past studies have already suggested that the incidence of US breast cancer cases was expected to increase in the coming decades. A progressive increase in the number of new cases is already predetermined by the high birth rate that occurred during the middle part of the century, and it will lead to nearly a doubling in the number of cases in about 4 decades. We also obtain 15 years predictions of breast cancer incidence rates in United States and compare them with the forecasts of incidence curves for Karachi. Development of methods for cancer incidence trend forecasting can provide a sound and accurate foundation for planning a comprehensive national strategy for optimal partitioning of research resources between the need for development of new treatments and the need for new research directed toward primary preventive measures.
基金supported by the Swiss National Science Foundation(310030_192757)the European Research Council(ERC-2015-CoG-682379)+2 种基金The development of the ultra-wideband ultrasonic antenna and the in vivo optoacoustic experiments were supported by the grants from the Russian Science Foundation(18-45-06006)the Helmholtz Association(HRSF-0020)The development of numerical algorithms for enhancement of angiographic optoacoustic images was partially supported by the grant from the Russian Science Foundation(19-75-10055)。
文摘Owing to its unique ability to capture volumetric tomographic information with a single light flash,optoacoustic(OA)tomography has recently demonstrated ultrafast imaging speeds ultimately limited by the ultrasound time-of-flight.The method's scalability and the achievable spatial resolution are yet limited by the narrow bandwidth of piezo-composite arrays currently employed for OA signal detection.Here we report on the first implementation of high-density spherical array technology based on flexible polyvinylidene difluoride films featuring ultrawideband(0.3-40 MHz)sub mm^(2)area elements,thus enabling real-time multi-scale volumetric imaging with 22-35μm spatial resolution,superior image fidelity and over an order of magnitude signal-to-noise enhancement compared to piezo-composite equivalents.We further demonstrate five-dimensional(spectroscopic,time-resolved,volumetric)imaging capabilities by visualizing fast stimulus-evoked cerebral oxygenation changes in mice and performing real-time functional angiography of deep human micro-vasculature.The new technology thus leverages the true potential of OA for quantitative high-resolution visualization of rapid bio-dynamics across scales.
基金This work was supported by the Chinese Academy of Sciences （Hundred Talents Fund）, the National Natural Science Foundation of China （No.20703048 and No.20803083）, and the Center of Molecular Science Foundation of Institute of Chemistry, Chinese Academy of Sciences （No.CMS-LX200902）.
文摘The reactions of anionic zirconium oxide clusters ZrxOy- with C2H6 and C4H10 are investi-gated by a time of flight mass spectrometer coupled with a laser vaporization cluster source.Hydrogen containing products Zr2O5H- and Zr3O7H- are observed after the reaction. Den-sity functional theory calculations indicate that the hydrogen abstraction is favorable in the reaction of Zr2O5- with C2H6, which supports that the observed Zr2O5H- and Zr3O7H- are due to hydrogen atom abstraction from the alkane molecules. This work shows a newpossible pathway in the reaction of zirconium oxide cluster anions with alkane molecules.
