Electron–electron correlation plays an important role in the underlying dynamics in physics and chemistry.Helium is the simplest and most fundamental two-electron system.The dynamic process of helium in a strong lase...Electron–electron correlation plays an important role in the underlying dynamics in physics and chemistry.Helium is the simplest and most fundamental two-electron system.The dynamic process of helium in a strong laser field is still a challenging issue because of the large calculation cost.In this study,a graphic processing unit(GPU)open ACC based ab initio numerical simulations package He TDSE is developed to solve the full-dimensional time-dependent Schrodinger equation of helium subjected to a strong laser pulse.He TDSE uses B-spline basis sets expansion method to construct the radial part of the wavefunction,and the spherical harmonic functions is used to express for the angular part.Adams algorithm is employed for the time propagation.Our example shows that He TDSE running on an NVIDIA Kepler K20 GPU can outperform the one on an Intel E5-2640 single CPU core by a factor of 147.He TDSE code package can be obtained from the author or from the author's personal website(doi:10.13140/RG.2.2.15334.45128)directly under the GPL license,so He TDSE can be downloaded,used and modified freely.展开更多
基金the National Natural Science Foundation of China(Grant Nos.11904192,11604119,11627807,and 11604131)the Natural Science Basic Research Plan of Shaanxi Province of China(Grant No.2016JM1012)+2 种基金the Natural Science Foundation of the Education Committee of Shaanxi Province of China(Grant No.18JK0050)the Science Foundation of Baoji University of Arts and Sciences of China(Grant No.ZK16069)the Natural Science Foundation of Liaoning Province of China(Grant No.LQ 2020022)。
文摘Electron–electron correlation plays an important role in the underlying dynamics in physics and chemistry.Helium is the simplest and most fundamental two-electron system.The dynamic process of helium in a strong laser field is still a challenging issue because of the large calculation cost.In this study,a graphic processing unit(GPU)open ACC based ab initio numerical simulations package He TDSE is developed to solve the full-dimensional time-dependent Schrodinger equation of helium subjected to a strong laser pulse.He TDSE uses B-spline basis sets expansion method to construct the radial part of the wavefunction,and the spherical harmonic functions is used to express for the angular part.Adams algorithm is employed for the time propagation.Our example shows that He TDSE running on an NVIDIA Kepler K20 GPU can outperform the one on an Intel E5-2640 single CPU core by a factor of 147.He TDSE code package can be obtained from the author or from the author's personal website(doi:10.13140/RG.2.2.15334.45128)directly under the GPL license,so He TDSE can be downloaded,used and modified freely.
