The self-consistent Hartree-Fock equation for the He atom is solved using the pseudospectral method. The Feshbach- type autoionization resonance parameters for doubly excited 2s2, 3s2, and 4s2 IS states of He have bee...The self-consistent Hartree-Fock equation for the He atom is solved using the pseudospectral method. The Feshbach- type autoionization resonance parameters for doubly excited 2s2, 3s2, and 4s2 IS states of He have been determined by adding a complex absorbing potential to the Hamiltonian. The Riss-Meyer iterative and Pad6 extrapolation methods are applied to obtain reliable values for the autoionization resonance parameters, which are compared to previous results in the literature.展开更多
Using XRD,TEM and VSM methods,the phase,morphology and magnetic property of iron hydroxide oxide(FeOOH) which has been prepared by low-temperature neutralization reaction under different magnetic fields were analyzed....Using XRD,TEM and VSM methods,the phase,morphology and magnetic property of iron hydroxide oxide(FeOOH) which has been prepared by low-temperature neutralization reaction under different magnetic fields were analyzed.It can be found that the magnetic field had a great influence on the product.Acicular goethite(α-FeOOH) was synthetized without magnetic field.When the magnetic flux density was increased to 0.1T,γ-FeOOH was obtained.If the magnetic field intensity was raised to 0.5T,the product was all composed of δ-FeOOH.Moreover,the crystallization of FeOOH was greatly influenced by magnetic field as well.Thermodynamic calculation results show that the magnetic free energy of chemical reaction reached to more than hundreds KJ/mol when the magnetic field is applied.It meaned that the application of magnetic field was conducived to producing the products with higher susceptibility.Even under the low magnetic field,due to the stability of the reaction products was broken by the magnetic field,the magnetic free energy was also effective.展开更多
In this study,we calculated the photon absorption cross sections of even–even neodymium(Nd)isotopes using the Dirac Quasiparticle Finite Amplitude Method(relativistic QFAM),combined with the Tiny Smearing Approximati...In this study,we calculated the photon absorption cross sections of even–even neodymium(Nd)isotopes using the Dirac Quasiparticle Finite Amplitude Method(relativistic QFAM),combined with the Tiny Smearing Approximation(TSA)method.This approach enables the efficient reproduction of experimental photon absorption data for both spherical and deformed nuclei.We demonstrate that relativistic QFAM calculations with any smearing parameter γ can be scaled using the TSA method,significantly reducing the computational cost.Our method was applied to Nd isotopes,with experimental data reproduced for ^(142,144,146,148,150)Nd and predictions for ^(152)Nd.By optimizing the three key parameters,the total χ^(2) between the calculations and experimental data was reduced by nearly an order of magnitude.Furthermore,the role of nuclear deformation in the Giant Dipole Resonance(GDR)structure was analyzed,highlighting its impact on the emergence of double peaks in the photon absorption cross sections of deformed nuclei.This work provides a robust microscopic approach to improve photonuclear data for applications in nuclear physics and astrophysics.展开更多
The symmetry orbital-symmetry orbital tensor method is applied to the evaluation of molecular integrals (one-electron and two-electron integrals) and the symmetry-orbital-tensor and self-consistent-field (SOT-SCF) cal...The symmetry orbital-symmetry orbital tensor method is applied to the evaluation of molecular integrals (one-electron and two-electron integrals) and the symmetry-orbital-tensor and self-consistent-field (SOT-SCF) calculations. A calculation scheme is proposed to simplify the evaluation of integrals and a key equation is derived to reduce the computation efforts in SCF iterations. According to the key equation, compared with the traditional SCF method, the computation efficiencies including CPU timing and external disk (or internal memory) requirement increase in the magnitude of the square of the order of a point group. The new SOT method is expected to be useful in the theoretical calculations of large molecular systems of high point group symmetries.展开更多
文摘The self-consistent Hartree-Fock equation for the He atom is solved using the pseudospectral method. The Feshbach- type autoionization resonance parameters for doubly excited 2s2, 3s2, and 4s2 IS states of He have been determined by adding a complex absorbing potential to the Hamiltonian. The Riss-Meyer iterative and Pad6 extrapolation methods are applied to obtain reliable values for the autoionization resonance parameters, which are compared to previous results in the literature.
基金Item Sponsored by the National Natural Science Foundation of China(Key Basic Project,No.51034010)International cooperation project from Shanghai Science and Technology Commission(No.075207015)Key Basic Project from Science and Technology Commission of Shanghai Municipality(No.08JC1410000)
文摘Using XRD,TEM and VSM methods,the phase,morphology and magnetic property of iron hydroxide oxide(FeOOH) which has been prepared by low-temperature neutralization reaction under different magnetic fields were analyzed.It can be found that the magnetic field had a great influence on the product.Acicular goethite(α-FeOOH) was synthetized without magnetic field.When the magnetic flux density was increased to 0.1T,γ-FeOOH was obtained.If the magnetic field intensity was raised to 0.5T,the product was all composed of δ-FeOOH.Moreover,the crystallization of FeOOH was greatly influenced by magnetic field as well.Thermodynamic calculation results show that the magnetic free energy of chemical reaction reached to more than hundreds KJ/mol when the magnetic field is applied.It meaned that the application of magnetic field was conducived to producing the products with higher susceptibility.Even under the low magnetic field,due to the stability of the reaction products was broken by the magnetic field,the magnetic free energy was also effective.
基金supported by the National Key Research and Development(R&D)Program(Nos.2022YFA1602403,2021YFA1601500)Key Program of the National Natural Science Foundation of China(No.12435007)+3 种基金the National Natural Science Foundation of China(Nos.12075104,12447106,and 12147101)the Basic Research Project of China National Nuclear Corporation(CNNC)(No.CNDC-JCYJ-202402)CNNC Youth Innovation Team Project Key Laboratory Fund,the Key Laboratory Fund Key Projects(No.JCKY2023201C153-5)Continuous Support Basic Scientific Research Project(BJ010261223282).
文摘In this study,we calculated the photon absorption cross sections of even–even neodymium(Nd)isotopes using the Dirac Quasiparticle Finite Amplitude Method(relativistic QFAM),combined with the Tiny Smearing Approximation(TSA)method.This approach enables the efficient reproduction of experimental photon absorption data for both spherical and deformed nuclei.We demonstrate that relativistic QFAM calculations with any smearing parameter γ can be scaled using the TSA method,significantly reducing the computational cost.Our method was applied to Nd isotopes,with experimental data reproduced for ^(142,144,146,148,150)Nd and predictions for ^(152)Nd.By optimizing the three key parameters,the total χ^(2) between the calculations and experimental data was reduced by nearly an order of magnitude.Furthermore,the role of nuclear deformation in the Giant Dipole Resonance(GDR)structure was analyzed,highlighting its impact on the emergence of double peaks in the photon absorption cross sections of deformed nuclei.This work provides a robust microscopic approach to improve photonuclear data for applications in nuclear physics and astrophysics.
基金Project supported by the National Natural Science Foundation of China (Grant No. 29473119)
文摘The symmetry orbital-symmetry orbital tensor method is applied to the evaluation of molecular integrals (one-electron and two-electron integrals) and the symmetry-orbital-tensor and self-consistent-field (SOT-SCF) calculations. A calculation scheme is proposed to simplify the evaluation of integrals and a key equation is derived to reduce the computation efforts in SCF iterations. According to the key equation, compared with the traditional SCF method, the computation efficiencies including CPU timing and external disk (or internal memory) requirement increase in the magnitude of the square of the order of a point group. The new SOT method is expected to be useful in the theoretical calculations of large molecular systems of high point group symmetries.
