The electronic structures and optical properties of the monoclinic ZrO2 (m-ZrO2) are investigated by means of first-principles local density approximation (LDA) + U approach.Without on-site Coulomb interactions,the ba...The electronic structures and optical properties of the monoclinic ZrO2 (m-ZrO2) are investigated by means of first-principles local density approximation (LDA) + U approach.Without on-site Coulomb interactions,the band gap of m-ZrO2 is 3.60 eV,much lower than the experimental value (5.8 eV).By introducing the Coulomb interactions of 4d orbitals on Zr atom (Ud) and of 2p orbitals on O atom (Up),we can reproduce the experimental value of the band gap.The calculated dielectric function of m-ZrO2 exhibits a small shoulder at the edge of the band gap in its imaginary part,while in the tetragonal ZrO2 and cubic ZrO2 it is absent,which is consistent with the experimental observations.The origin of the shoulder is attributed to the difference of electronic structures near the edge of the valence and conduction bands.展开更多
A systematic methodology is proposed to deal with the weighted density approximation version of clas-sical density functional theory by employing the knowledge of radial distribution function of bulk fluid. The presen...A systematic methodology is proposed to deal with the weighted density approximation version of clas-sical density functional theory by employing the knowledge of radial distribution function of bulk fluid. The presentmethodology results from the concept of universality of the free energy density functional combined with the test particlemethod. It is shown that the new method is very accurate for the predictions of density distribution ofa hard sphere fluidat different confining geometries. The physical foundation of the present methodology is also applied to the quantumdensity functional theory.展开更多
In this work, a bridge density functional approximation （BDFA） （J. Chem. Phys. 112, 8079 （2000）） for a nonuniform hard-sphere fluid is extended to a non-uniform hard-core repulsive Yukawa （HCRY） fluid. It is f...In this work, a bridge density functional approximation （BDFA） （J. Chem. Phys. 112, 8079 （2000）） for a nonuniform hard-sphere fluid is extended to a non-uniform hard-core repulsive Yukawa （HCRY） fluid. It is found that the choice of a bulk bridge functional approximation is crucial for both a uniform HCRY fluid and a non-uniform HCRY fluid. A new bridge functional approximation is proposed, which can accurately predict the radial distribution function of the bulk HCRY fluid. With the new bridge functional approximation and its associated bulk second order direct correlation function as input, the BDFA can be used to well calculate the density profile of the HCRY fluid subjected to the influence of varying external fields, and the theoretical predictions are in good agreement with the corresponding simulation data. The calculated results indicate that the present BDFA captures quantitatively the phenomena such as the coexistence of solid-like high density phase and low density gas phase, and the adsorption properties of the HCRY fluid, which qualitatively differ from those of the fluids combining both hard-core repulsion and an attractive tail.展开更多
A theoretical method was proposed to extend a bridge density functional approximation （BDFA） for the non-uniform hard sphere fluid to the non-uniform Lennard-Jones （LJ） fluid. The DFT approach for LJ fluid is simp...A theoretical method was proposed to extend a bridge density functional approximation （BDFA） for the non-uniform hard sphere fluid to the non-uniform Lennard-Jones （LJ） fluid. The DFT approach for LJ fluid is simple, quantitatively accurate in a wide range of coexistence phase and external field parameters. Especially, the DFT approach only needs a second order direct correlation function （DCF） of the coexistence bulk fluid as input, and is therefore applicable to the subcritical temperature region. The present theoretical method can be regarded as a non-uniform counterpart of the thermodynamic perturbation theory, in which it is not at the level of the free energy but at the level of the second order DCF.the National Natural Science Foundation of China （No. 20546004） and the Natural Science Foundation of Education Department of Hunan Province （No.04C711）.展开更多
With the frame of the time-dependent local density approximation, an efficient description of the optical response of clusters has been used to study the photo-absorption cross section of Na2 and Na4 clusters. It is s...With the frame of the time-dependent local density approximation, an efficient description of the optical response of clusters has been used to study the photo-absorption cross section of Na2 and Na4 clusters. It is shown that our calculated results are in good agreement with the experiment. In addition, our calculated spectrum for the Na4 cluster is in better agreement with experiment than the GW absorption spectrum.展开更多
This research paper is on Density Functional Theory (DFT) within Local Density Approximation. The calculation was performed using Fritz Haber Institute Ab-initio Molecular Simulations (FHIAIMS) code based on numerical...This research paper is on Density Functional Theory (DFT) within Local Density Approximation. The calculation was performed using Fritz Haber Institute Ab-initio Molecular Simulations (FHIAIMS) code based on numerical atomic-centered orbital basis sets. The electronic band structure, total density of state (DOS) and band gap energy were calculated for Gallium-Arsenide and Aluminium-Arsenide in diamond structures. The result of minimum total energy and computational time obtained from the experimental lattice constant 5.63 A for both Gallium Arsenide and Aluminium Arsenide is -114,915.7903 eV and 64.989 s, respectively. The electronic band structure analysis shows that Aluminium-Arsenide is an indirect band gap semiconductor while Gallium-Arsenide is a direct band gap semiconductor. The energy gap results obtained for GaAs is 0.37 eV and AlAs is 1.42 eV. The band gap in GaAs observed is very small when compared to AlAs. This indicates that GaAs can exhibit high transport property of the electron in the semiconductor which makes it suitable for optoelectronics devices while the wider band gap of AlAs indicates their potentials can be used in high temperature and strong electric fields device applications. The results reveal a good agreement within reasonable acceptable errors when compared with the theoretical and experimental values obtained in the work of Federico and Yin wang [1] [2].展开更多
The lattice parameter bulk modulus and pressure derivative of BeB2 are calculated by using the Cambridge Serial Total Energy Package （CASTEP） program in the frame of density function theory. The calculated results ...The lattice parameter bulk modulus and pressure derivative of BeB2 are calculated by using the Cambridge Serial Total Energy Package （CASTEP） program in the frame of density function theory. The calculated results agree well with the average experimental data and other theoretical results. Through the quasi-harmonic Debye model, the dependences of the normalized lattice parameters a/ao, c/c0 and the normalized primitive cell volume V/Vo on pressure P, the variation of the thermal expansion coefficient ~ with pressure P and temperature T, as well as the dependences of the heat capacity Cv on pressure P and temperature T are obtained systematically.展开更多
The elastic constants and thermodynamic properties of c-BN are calculated using the first-principles plane wave method with the relativistic analytic pseudopotential of the Hartwigen, Goedecker and Hutter （HGH） type...The elastic constants and thermodynamic properties of c-BN are calculated using the first-principles plane wave method with the relativistic analytic pseudopotential of the Hartwigen, Goedecker and Hutter （HGH） type in the frame of local density approximation and using the quasi-harmonic Debye model, separately, Moreover, tbe dependences of the normalized volume V/V0 on pressure P, as well as the bulk modulus B, the thermal expansion α, and the heat capacity CV on pressure P and temperature T are also successfully obtained,展开更多
The pressure induced phase transitions of TiO2 from anatase to columbite structure and from rutile to columbite structure and the temperature induced phase transition from anatase to rutile structure and from columbit...The pressure induced phase transitions of TiO2 from anatase to columbite structure and from rutile to columbite structure and the temperature induced phase transition from anatase to rutile structure and from columbite to rutile structure are investigated by ab initio plane-wave pseudopotential density functional theory method （DFT）, together with quasi-harmonic Debye model. It is found that the zero-temperature transition pressures from anatase to columbite and from rutile to columbite are 4.55 GPa and 19.92 GPa, respectively. The zero-pressure transition temperatures from anatase to rutile and from columbite to rutile are 950 K and 1500 K, respectively. Our results are consistent with the available experimental data and other theoretical results. Moreover, the dependence of the normalized primitive cell volume V/Vo on pressure and the dependences of thermal expansion coefficient α on temperature and pressure are also obtained successfully.展开更多
Structural, thermodynamic and electronic properties of zinc-blende AIN under pressure are investigated by first- principles calculations based on the plane-wave basis set. Through the analysis of enthalpy variation of...Structural, thermodynamic and electronic properties of zinc-blende AIN under pressure are investigated by first- principles calculations based on the plane-wave basis set. Through the analysis of enthalpy variation of AIN in the zinc-blende （ZB） and the rock-salt （RS） structures with pressure, we find the phase transition of A1N from ZB to RS structure occurs at 6.7GPa. By using the quasi-harmonic Debye model, we obtain the heat capacity Cv, Debye temperature θD, Gruneisen parameter γ and thermal expansion coefficient α. The electronic properties including fundamental energy gaps and hydrostatic deformation potentials are investigated and the dependence of energy gaps on pressure is analysed.展开更多
In this work,we first use momentum density studies to understand strongly correlated electron behavior,which is typically seen in transition metal oxides.We observe that correlated electron behavior as seen in bulk Ni...In this work,we first use momentum density studies to understand strongly correlated electron behavior,which is typically seen in transition metal oxides.We observe that correlated electron behavior as seen in bulk NiO is due to the Fermi break located in the middle of overlapping spectral functions obtained from a GW（G is Green’s function and W is the screened Coulomb interaction） approximation（GWA） calculation while in the case of TiO2 we can see that the origin of the constant momentum distribution in lower momenta is due to a pile up of spectra before the Fermi energy.These observations are then used to compare our calculated Compton profiles with previous experimental studies of Fukamachi and Limandri.Our calculations for NiO are observed to follow the same trend as the experimental profile but it is seen to have a wide difference in the case of TiO2 before the Fermi break.The ground state momentum densities differ significantly from the quasiparticle momentum density,thus stressing the importance of the quasiparticle wave function as the input for the study of charge density and the electron localization function.Finally we perform a calculation of the quasiparticle renormalization function,giving a quantitative description of the discontinuity of the GWA momentum density.展开更多
We employ a first-principles plane wave method with the relativistic analytic pseudopotential of Hartwigsen, Goedecker and Hutter （HGH） scheme in the frame of DFT to calculate the equilibrium lattice parameters and ...We employ a first-principles plane wave method with the relativistic analytic pseudopotential of Hartwigsen, Goedecker and Hutter （HGH） scheme in the frame of DFT to calculate the equilibrium lattice parameters and the thermodynamic properties of AlB2 compound with hcp structure. The obtained lattice parameters are in good agreement with the available experimental data and those calculated by others. Through the quasi-harmonic Debye model, obtained successfully are the dependences of the normalized lattice parameters α/αo and c/co on pressure P, the normalized primitive cell volume V/Vo on pressure P, the variation of the thermal expansion α with pressure P and temperature T, as well as the Debye temperature OD and the heat capacity Cv on pressure P and temperature T.展开更多
This study considers the risk management of insurance policies in line with the implementation of the new International Financial Reporting Standards 17.It applies the paid-incurred chain method to model the future un...This study considers the risk management of insurance policies in line with the implementation of the new International Financial Reporting Standards 17.It applies the paid-incurred chain method to model the future unpaid losses by combining the information channels of both the incurred claims and paid losses.We propose the recovery of the empirical distribution of the outstanding claims liabilities associated with a group of contracts via moment-based density approximation.We determine the risk measures and adjustments that are compliant with the new standard using the Monte–Carlo simulation method and approximated distributions.The historical data on the aggregate Ontario automobile insurance claims over a 15-year period are analyzed to examine the appropriateness and accuracy of our approach.展开更多
In order to obtain the physical and geoacoustic properties of marine sediments,an inverse method using reflection loss of different grazing angles is presented.The reflection loss is calculated according to the reflec...In order to obtain the physical and geoacoustic properties of marine sediments,an inverse method using reflection loss of different grazing angles is presented.The reflection loss is calculated according to the reflection model of effective density fluid approximation.A two-step hybrid optimization algorithm combining differential evolution and particle swarm optimization along with Bayesian inversion is employed in estimation of porosity,mean grain size,mass density and bulk modulus of grains.Based on the above physical parameters,geoacoustic parameters,including sound speed and attenuation,are further calculated.According to the numerical simulations,we can draw a conclusion that all the parameters can be well estimated with the exception of bulk modulus of grains.In particular,this indirect inverse method for bottom geoacoustic parameters performs high accuracy and strong robustness.The relative errors are 0.092%and 17%,respectively.Finally,measured reflection loss data of sandy sediments at the bottom of a water tank is analyzed,and the estimation value,uncertainty and correlation of each parameter are presented.The availability of this inverse method is verified through comparison between inverse results and part of measured parameters.展开更多
Density functional theory(DFT)has been established as a powerful research tool for heterogeneous catalysis research in obtaining key thermodynamic and/or kinetic parameters like adsorption energies,enthalpies of react...Density functional theory(DFT)has been established as a powerful research tool for heterogeneous catalysis research in obtaining key thermodynamic and/or kinetic parameters like adsorption energies,enthalpies of reaction,activation barriers,and rate constants.Understanding of density functional exchangecorrelation approximations is essential to reveal the mechanism and performance of a catalyst.In the present work,we reported the influence of six exchange-correlation density functionals,including PBE,RPBE,BEEF+vdW,optB86b+vdW,SCAN,and SCAN+rVV10,on the adsorption energies,reaction energies and activation barriers of carbon hydrogenation and carbon-carbon couplings during the formation of methane and ethane over Ru(0001)and Ru(1011)surfaces.We found the calculated reaction energies are strongly dependent on exchange-correlation density functionals due to the difference in coordination number between reactants and products on surfaces.The deviation of the calculated elementary reaction energies can be accumulated to a large value for chemical reaction involving multiple steps and vary considerably with different exchange-correlation density functionals calculations.The different exchange-correlation density functionals are found to influence considerably the selectivity of Ru(0001)surface for methane,ethylene,and ethane formation determined by the adsorption energies of intermediates involved.However,the influence on the barriers of the elementary surface reactions and the structural sensitivity of Ru(0001)and Ru(1011)are modest.Our work highlights the limitation of exchange-correlation density functionals on computational catalysis and the importance of choosing a proper exchange-correlation density functional in correctly evaluating the activity and selectivity of a catalyst.展开更多
Here the estimating problem of a single sinusoidal signal in the additive symmetricα-stable Gaussian(ASαSG)noise is investigated.The ASαSG noise here is expressed as the additive of a Gaussian noise and a symmetric...Here the estimating problem of a single sinusoidal signal in the additive symmetricα-stable Gaussian(ASαSG)noise is investigated.The ASαSG noise here is expressed as the additive of a Gaussian noise and a symmetricα-stable distributed variable.As the probability density function(PDF)of the ASαSG is complicated,traditional estimators cannot provide optimum estimates.Based on the Metropolis-Hastings(M-H)sampling scheme,a robust frequency estimator is proposed for ASαSG noise.Moreover,to accelerate the convergence rate of the developed algorithm,a new criterion of reconstructing the proposal covar-iance is derived,whose main idea is updating the proposal variance using several previous samples drawn in each iteration.The approximation PDF of the ASαSG noise,which is referred to the weighted sum of a Voigt function and a Gaussian PDF,is also employed to reduce the computational complexity.The computer simulations show that the performance of our method is better than the maximum likelihood and the lp-norm estimators.展开更多
In this work,we propose an adaptive learning approach based on temporal normalizing flows for solving time-dependent Fokker-Planck(TFP)equations.It is well known that solutions of such equations are probability densit...In this work,we propose an adaptive learning approach based on temporal normalizing flows for solving time-dependent Fokker-Planck(TFP)equations.It is well known that solutions of such equations are probability density functions,and thus our approach relies on modelling the target solutions with the temporal normalizing flows.The temporal normalizing flow is then trained based on the TFP loss function,without requiring any labeled data.Being a machine learning scheme,the proposed approach is mesh-free and can be easily applied to high dimensional problems.We present a variety of test problems to show the effectiveness of the learning approach.展开更多
基金the National Natural Science Foundation of China，the Strategic Programs for Innovative Research，the Computational Materials Science Initiative，the Yukawa International Program for Quark-Hadron Sciences at YITP,Kyoto University
文摘The electronic structures and optical properties of the monoclinic ZrO2 (m-ZrO2) are investigated by means of first-principles local density approximation (LDA) + U approach.Without on-site Coulomb interactions,the band gap of m-ZrO2 is 3.60 eV,much lower than the experimental value (5.8 eV).By introducing the Coulomb interactions of 4d orbitals on Zr atom (Ud) and of 2p orbitals on O atom (Up),we can reproduce the experimental value of the band gap.The calculated dielectric function of m-ZrO2 exhibits a small shoulder at the edge of the band gap in its imaginary part,while in the tetragonal ZrO2 and cubic ZrO2 it is absent,which is consistent with the experimental observations.The origin of the shoulder is attributed to the difference of electronic structures near the edge of the valence and conduction bands.
文摘A systematic methodology is proposed to deal with the weighted density approximation version of clas-sical density functional theory by employing the knowledge of radial distribution function of bulk fluid. The presentmethodology results from the concept of universality of the free energy density functional combined with the test particlemethod. It is shown that the new method is very accurate for the predictions of density distribution ofa hard sphere fluidat different confining geometries. The physical foundation of the present methodology is also applied to the quantumdensity functional theory.
基金Project supported by the National Natural Science Foundation of China (Grant No 20673150)
文摘In this work, a bridge density functional approximation （BDFA） （J. Chem. Phys. 112, 8079 （2000）） for a nonuniform hard-sphere fluid is extended to a non-uniform hard-core repulsive Yukawa （HCRY） fluid. It is found that the choice of a bulk bridge functional approximation is crucial for both a uniform HCRY fluid and a non-uniform HCRY fluid. A new bridge functional approximation is proposed, which can accurately predict the radial distribution function of the bulk HCRY fluid. With the new bridge functional approximation and its associated bulk second order direct correlation function as input, the BDFA can be used to well calculate the density profile of the HCRY fluid subjected to the influence of varying external fields, and the theoretical predictions are in good agreement with the corresponding simulation data. The calculated results indicate that the present BDFA captures quantitatively the phenomena such as the coexistence of solid-like high density phase and low density gas phase, and the adsorption properties of the HCRY fluid, which qualitatively differ from those of the fluids combining both hard-core repulsion and an attractive tail.
文摘A theoretical method was proposed to extend a bridge density functional approximation （BDFA） for the non-uniform hard sphere fluid to the non-uniform Lennard-Jones （LJ） fluid. The DFT approach for LJ fluid is simple, quantitatively accurate in a wide range of coexistence phase and external field parameters. Especially, the DFT approach only needs a second order direct correlation function （DCF） of the coexistence bulk fluid as input, and is therefore applicable to the subcritical temperature region. The present theoretical method can be regarded as a non-uniform counterpart of the thermodynamic perturbation theory, in which it is not at the level of the free energy but at the level of the second order DCF.the National Natural Science Foundation of China （No. 20546004） and the Natural Science Foundation of Education Department of Hunan Province （No.04C711）.
基金The project supported by National Natural Science Foundation of China under Grant Nos. 10405025, 10575012, 10435020, and 10535010
文摘With the frame of the time-dependent local density approximation, an efficient description of the optical response of clusters has been used to study the photo-absorption cross section of Na2 and Na4 clusters. It is shown that our calculated results are in good agreement with the experiment. In addition, our calculated spectrum for the Na4 cluster is in better agreement with experiment than the GW absorption spectrum.
文摘This research paper is on Density Functional Theory (DFT) within Local Density Approximation. The calculation was performed using Fritz Haber Institute Ab-initio Molecular Simulations (FHIAIMS) code based on numerical atomic-centered orbital basis sets. The electronic band structure, total density of state (DOS) and band gap energy were calculated for Gallium-Arsenide and Aluminium-Arsenide in diamond structures. The result of minimum total energy and computational time obtained from the experimental lattice constant 5.63 A for both Gallium Arsenide and Aluminium Arsenide is -114,915.7903 eV and 64.989 s, respectively. The electronic band structure analysis shows that Aluminium-Arsenide is an indirect band gap semiconductor while Gallium-Arsenide is a direct band gap semiconductor. The energy gap results obtained for GaAs is 0.37 eV and AlAs is 1.42 eV. The band gap in GaAs observed is very small when compared to AlAs. This indicates that GaAs can exhibit high transport property of the electron in the semiconductor which makes it suitable for optoelectronics devices while the wider band gap of AlAs indicates their potentials can be used in high temperature and strong electric fields device applications. The results reveal a good agreement within reasonable acceptable errors when compared with the theoretical and experimental values obtained in the work of Federico and Yin wang [1] [2].
基金Project supported by the National Natural Science Foundation of China （Grant No 10576020）.Acknowledgments The authors are grateful to Dr M..A. Blanco and his co-workers for the GIBBS code.
文摘The lattice parameter bulk modulus and pressure derivative of BeB2 are calculated by using the Cambridge Serial Total Energy Package （CASTEP） program in the frame of density function theory. The calculated results agree well with the average experimental data and other theoretical results. Through the quasi-harmonic Debye model, the dependences of the normalized lattice parameters a/ao, c/c0 and the normalized primitive cell volume V/Vo on pressure P, the variation of the thermal expansion coefficient ~ with pressure P and temperature T, as well as the dependences of the heat capacity Cv on pressure P and temperature T are obtained systematically.
基金Project supported by the National Natural Science Foundation of China （Grant No 10576020） and by the SRF for R0CS of SEM of China （Grant No 2004176-6-4）.
文摘The elastic constants and thermodynamic properties of c-BN are calculated using the first-principles plane wave method with the relativistic analytic pseudopotential of the Hartwigen, Goedecker and Hutter （HGH） type in the frame of local density approximation and using the quasi-harmonic Debye model, separately, Moreover, tbe dependences of the normalized volume V/V0 on pressure P, as well as the bulk modulus B, the thermal expansion α, and the heat capacity CV on pressure P and temperature T are also successfully obtained,
基金Project supported by the National Natural Science Foundation of China (Grant No 10776022)
文摘The pressure induced phase transitions of TiO2 from anatase to columbite structure and from rutile to columbite structure and the temperature induced phase transition from anatase to rutile structure and from columbite to rutile structure are investigated by ab initio plane-wave pseudopotential density functional theory method （DFT）, together with quasi-harmonic Debye model. It is found that the zero-temperature transition pressures from anatase to columbite and from rutile to columbite are 4.55 GPa and 19.92 GPa, respectively. The zero-pressure transition temperatures from anatase to rutile and from columbite to rutile are 950 K and 1500 K, respectively. Our results are consistent with the available experimental data and other theoretical results. Moreover, the dependence of the normalized primitive cell volume V/Vo on pressure and the dependences of thermal expansion coefficient α on temperature and pressure are also obtained successfully.
基金supported by the National Natural Science Foundation of China (Grant No 10776022)
文摘Structural, thermodynamic and electronic properties of zinc-blende AIN under pressure are investigated by first- principles calculations based on the plane-wave basis set. Through the analysis of enthalpy variation of AIN in the zinc-blende （ZB） and the rock-salt （RS） structures with pressure, we find the phase transition of A1N from ZB to RS structure occurs at 6.7GPa. By using the quasi-harmonic Debye model, we obtain the heat capacity Cv, Debye temperature θD, Gruneisen parameter γ and thermal expansion coefficient α. The electronic properties including fundamental energy gaps and hydrostatic deformation potentials are investigated and the dependence of energy gaps on pressure is analysed.
文摘In this work,we first use momentum density studies to understand strongly correlated electron behavior,which is typically seen in transition metal oxides.We observe that correlated electron behavior as seen in bulk NiO is due to the Fermi break located in the middle of overlapping spectral functions obtained from a GW（G is Green’s function and W is the screened Coulomb interaction） approximation（GWA） calculation while in the case of TiO2 we can see that the origin of the constant momentum distribution in lower momenta is due to a pile up of spectra before the Fermi energy.These observations are then used to compare our calculated Compton profiles with previous experimental studies of Fukamachi and Limandri.Our calculations for NiO are observed to follow the same trend as the experimental profile but it is seen to have a wide difference in the case of TiO2 before the Fermi break.The ground state momentum densities differ significantly from the quasiparticle momentum density,thus stressing the importance of the quasiparticle wave function as the input for the study of charge density and the electron localization function.Finally we perform a calculation of the quasiparticle renormalization function,giving a quantitative description of the discontinuity of the GWA momentum density.
基金Project supported by the Educational Foundation of Sichuan Province （Grant No 2003A077）, the National Natural Science Foundation of China （Grant No 10576020） and the SRF for R0CS of SEM of China （Grant No 2004176-6-4）.
文摘We employ a first-principles plane wave method with the relativistic analytic pseudopotential of Hartwigsen, Goedecker and Hutter （HGH） scheme in the frame of DFT to calculate the equilibrium lattice parameters and the thermodynamic properties of AlB2 compound with hcp structure. The obtained lattice parameters are in good agreement with the available experimental data and those calculated by others. Through the quasi-harmonic Debye model, obtained successfully are the dependences of the normalized lattice parameters α/αo and c/co on pressure P, the normalized primitive cell volume V/Vo on pressure P, the variation of the thermal expansion α with pressure P and temperature T, as well as the Debye temperature OD and the heat capacity Cv on pressure P and temperature T.
基金This study was funded by the MITACS Accelerate Grant-Award Number IT12339the Foreign Young Talents Program of the Ministry of Science and Technology of China(QN20200017001)the China Postdoctoral Science Foundation(2020M672913).
文摘This study considers the risk management of insurance policies in line with the implementation of the new International Financial Reporting Standards 17.It applies the paid-incurred chain method to model the future unpaid losses by combining the information channels of both the incurred claims and paid losses.We propose the recovery of the empirical distribution of the outstanding claims liabilities associated with a group of contracts via moment-based density approximation.We determine the risk measures and adjustments that are compliant with the new standard using the Monte–Carlo simulation method and approximated distributions.The historical data on the aggregate Ontario automobile insurance claims over a 15-year period are analyzed to examine the appropriateness and accuracy of our approach.
基金supported by the National Nature Science Foundation of China(11274078,11234002)
文摘In order to obtain the physical and geoacoustic properties of marine sediments,an inverse method using reflection loss of different grazing angles is presented.The reflection loss is calculated according to the reflection model of effective density fluid approximation.A two-step hybrid optimization algorithm combining differential evolution and particle swarm optimization along with Bayesian inversion is employed in estimation of porosity,mean grain size,mass density and bulk modulus of grains.Based on the above physical parameters,geoacoustic parameters,including sound speed and attenuation,are further calculated.According to the numerical simulations,we can draw a conclusion that all the parameters can be well estimated with the exception of bulk modulus of grains.In particular,this indirect inverse method for bottom geoacoustic parameters performs high accuracy and strong robustness.The relative errors are 0.092%and 17%,respectively.Finally,measured reflection loss data of sandy sediments at the bottom of a water tank is analyzed,and the estimation value,uncertainty and correlation of each parameter are presented.The availability of this inverse method is verified through comparison between inverse results and part of measured parameters.
基金This work was supported by the Key Technologies R&D Program of China(No.2018YFA0208603)the National Natural Science Foundation of China(No.22172150 and No.91945302)+5 种基金the Chinese Academy of Sciences Key Project(QYZDJ-SSW-SLH054)the Start-up Funds of University of Science and Technology of China(No.KY2060000171)the National Natural Science Foundation of Anhui province(No.2108085QB62)USTC Research Funds of the Double First-Class Initiative(No.YD2060002012)K.C.Wong Education(No.GJTD-2020-15)highPerformance Computational Resources provided by the University of Science and Technology of China(http://scc.ustc.edu.cn)and Hefei Advanced Computing center.
文摘Density functional theory(DFT)has been established as a powerful research tool for heterogeneous catalysis research in obtaining key thermodynamic and/or kinetic parameters like adsorption energies,enthalpies of reaction,activation barriers,and rate constants.Understanding of density functional exchangecorrelation approximations is essential to reveal the mechanism and performance of a catalyst.In the present work,we reported the influence of six exchange-correlation density functionals,including PBE,RPBE,BEEF+vdW,optB86b+vdW,SCAN,and SCAN+rVV10,on the adsorption energies,reaction energies and activation barriers of carbon hydrogenation and carbon-carbon couplings during the formation of methane and ethane over Ru(0001)and Ru(1011)surfaces.We found the calculated reaction energies are strongly dependent on exchange-correlation density functionals due to the difference in coordination number between reactants and products on surfaces.The deviation of the calculated elementary reaction energies can be accumulated to a large value for chemical reaction involving multiple steps and vary considerably with different exchange-correlation density functionals calculations.The different exchange-correlation density functionals are found to influence considerably the selectivity of Ru(0001)surface for methane,ethylene,and ethane formation determined by the adsorption energies of intermediates involved.However,the influence on the barriers of the elementary surface reactions and the structural sensitivity of Ru(0001)and Ru(1011)are modest.Our work highlights the limitation of exchange-correlation density functionals on computational catalysis and the importance of choosing a proper exchange-correlation density functional in correctly evaluating the activity and selectivity of a catalyst.
基金supported by National Key R&D Program of China(Grant No.2018YFF01012600)National Natural Science Foundation of China(Grant No.61701021)Fundamental Research Funds for the Central Universities(Grant No.FRF-TP-19-006A3).
文摘Here the estimating problem of a single sinusoidal signal in the additive symmetricα-stable Gaussian(ASαSG)noise is investigated.The ASαSG noise here is expressed as the additive of a Gaussian noise and a symmetricα-stable distributed variable.As the probability density function(PDF)of the ASαSG is complicated,traditional estimators cannot provide optimum estimates.Based on the Metropolis-Hastings(M-H)sampling scheme,a robust frequency estimator is proposed for ASαSG noise.Moreover,to accelerate the convergence rate of the developed algorithm,a new criterion of reconstructing the proposal covar-iance is derived,whose main idea is updating the proposal variance using several previous samples drawn in each iteration.The approximation PDF of the ASαSG noise,which is referred to the weighted sum of a Voigt function and a Gaussian PDF,is also employed to reduce the computational complexity.The computer simulations show that the performance of our method is better than the maximum likelihood and the lp-norm estimators.
基金supported by the NSF of China(under grant numbers 12288201 and 11731006)the National Key R&D Program of China(2020YFA0712000)the Strategic Priority Research Program of Chinese Academy of Sciences(Grant No.XDA25010404).
文摘In this work,we propose an adaptive learning approach based on temporal normalizing flows for solving time-dependent Fokker-Planck(TFP)equations.It is well known that solutions of such equations are probability density functions,and thus our approach relies on modelling the target solutions with the temporal normalizing flows.The temporal normalizing flow is then trained based on the TFP loss function,without requiring any labeled data.Being a machine learning scheme,the proposed approach is mesh-free and can be easily applied to high dimensional problems.We present a variety of test problems to show the effectiveness of the learning approach.
