量子力学中的Roothaan-Hartree-Fock(R-H-F)近似计算在原子、分子和材料电子结构计算中具有重要的意义,是其他高精度电子结构计算方法的基础.本工作根据开源网站Basis Set Exchange中丰富的基组资源,利用高斯型基组矩阵元具有解析表达...量子力学中的Roothaan-Hartree-Fock(R-H-F)近似计算在原子、分子和材料电子结构计算中具有重要的意义,是其他高精度电子结构计算方法的基础.本工作根据开源网站Basis Set Exchange中丰富的基组资源,利用高斯型基组矩阵元具有解析表达式的特性,自行编写Roothaan-Hartree-Fock计算程序,可以较为方便的达到高精度的计算结果.同时本工作用不同大小的基组计算了多种原子和离子的基态能量,研究了He、Be、C2+等原子和离子在不同基组下的收敛特性.此外,基于自行编写的R-H-F程序计算得到He、Be、Ne的第一电离能,与实验对比最大误差不超过6.84%.展开更多
In this paper,we characterize reverse Carleson measures for a class of generalized Fock spaces F^(p)_(φ),with 0<p<∞and withφsatisfying dd^(c)_(φ)■ω0.As an application of these results,we obtain several equ...In this paper,we characterize reverse Carleson measures for a class of generalized Fock spaces F^(p)_(φ),with 0<p<∞and withφsatisfying dd^(c)_(φ)■ω0.As an application of these results,we obtain several equivalent characterizations for invertible Toeplitz operators Tψ,induced by positive bounded symbols φ on F^(2)_(φ).展开更多
文摘量子力学中的Roothaan-Hartree-Fock(R-H-F)近似计算在原子、分子和材料电子结构计算中具有重要的意义,是其他高精度电子结构计算方法的基础.本工作根据开源网站Basis Set Exchange中丰富的基组资源,利用高斯型基组矩阵元具有解析表达式的特性,自行编写Roothaan-Hartree-Fock计算程序,可以较为方便的达到高精度的计算结果.同时本工作用不同大小的基组计算了多种原子和离子的基态能量,研究了He、Be、C2+等原子和离子在不同基组下的收敛特性.此外,基于自行编写的R-H-F程序计算得到He、Be、Ne的第一电离能,与实验对比最大误差不超过6.84%.
基金supported by the NNSF of China(12071155)supported by the NNSF of China(11871170)+1 种基金the open project of Key Laboratory,school of Mathematical Sciences,Chongqing Normal University(CSSXKFKTM202002)supported by the Innovation Research for the Postgraduates of Guangzhou University(2020GDJC-D08)。
文摘In this paper,we characterize reverse Carleson measures for a class of generalized Fock spaces F^(p)_(φ),with 0<p<∞and withφsatisfying dd^(c)_(φ)■ω0.As an application of these results,we obtain several equivalent characterizations for invertible Toeplitz operators Tψ,induced by positive bounded symbols φ on F^(2)_(φ).