Helium atom in strong magnetic fields: An application of the configuration-interaction method with Hylleraas-Gaussian basis
Helium atom in strong magnetic fields: An application of the configuration-interaction method with Hylleraas-Gaussian basis
复制标题
强磁场中的氦原子：Hylleraas-Gaussian 基构型相互作用方法的应用
DOI：
10.1103/physreva.80.053425
复制
发表时间：
2009-11
影响因子：
2.9
通讯作者：
Zhao, Jijun
中科院分区：
文献类型：
--
作者：
Qiao, Haoxue;Wang, Xiaofeng;Zhao, Jijun
In this work, we apply approximate expansions of Gaussian-type geminals of ${r}_{12}$ to replace the integer and half-integer powers of ${r}_{12}$ in Hylleraas-Gaussian basis, and use a full configuration-interaction method to calculate the energies of ${^{1}0}^{+}$, ${^{1}(\ensuremath{-}1)}^{+}$, and ${^{1}(\ensuremath{-}2)}^{+}$ states for helium atom in magnetic fields between 0 and 100 a.u. Compared to the configuration-interaction method with Gaussian basis, at least $1\ifmmode\times\else\texttimes\fi{}{10}^{\ensuremath{-}4}$ improvement in the precision of energies has been made when calculated mean value of ${r}_{12}$ is less than 5.67 a.u. and more than $5\ifmmode\times\else\texttimes\fi{}{10}^{\ensuremath{-}4}$ improvement in precision of results has been achieved when calculated mean value of ${r}_{12}$ is less than 2.41 a.u. The ground-state energy of helium atom in our calculation is $\ensuremath{-}2.903\text{ }715\text{ }5$ in the absence of magnetic field. This work presents a general method which can attain high precise ground and low-lying states energies in the whole field regime and is hopeful to be extended to more complex atomic and molecular systems (lithium, beryllium, and ${\text{H}}_{2}$, etc.).
In this work, we apply approximate expansions of Gaussian-type geminals of ${r}_{12}$ to replace the integer and half-integer powers of ${r}_{12}$ in Hylleraas-Gaussian basis, and use a full configuration-interaction method to calculate the energies of ${^{1}0}^{+}$, ${^{1}(\ensuremath{-}1)}^{+}$, and ${^{1}(\ensuremath{-}2)}^{+}$ states for helium atom in magnetic fields between 0 and 100 a.u. Compared to the configuration-interaction method with Gaussian basis, at least $1\ifmmode\times\else\texttimes\fi{}{10}^{\ensuremath{-}4}$ improvement in the precision of energies has been made when calculated mean value of ${r}_{12}$ is less than 5.67 a.u. and more than $5\ifmmode\times\else\texttimes\fi{}{10}^{\ensuremath{-}4}$ improvement in precision of results has been achieved when calculated mean value of ${r}_{12}$ is less than 2.41 a.u. The ground-state energy of helium atom in our calculation is $\ensuremath{-}2.903\text{ }715\text{ }5$ in the absence of magnetic field. This work presents a general method which can attain high precise ground and low-lying states energies in the whole field regime and is hopeful to be extended to more complex atomic and molecular systems (lithium, beryllium, and ${\text{H}}_{2}$, etc.).
登录
查看更多内容
影响因子：
2.9
作者：
Xiaofeng Wang;H. Qiao
通讯作者：
Xiaofeng Wang;H. Qiao
影响因子：
2.9
作者：
Drake, GWF;Cassar, MM;Nistor, RA
通讯作者：
Nistor, RA
DOI：
10.1088/0953-4075/37/19/012
发表时间：
2004-09
期刊：
Journal of Physics B
影响因子：
--
作者：
M. Hesse;D. Baye
通讯作者：
M. Hesse;D. Baye
影响因子：
2.4
作者：
Matthew D. Jones;Gerardo Rodríguez Ortíz;D. Ceperley
通讯作者：
Matthew D. Jones;Gerardo Rodríguez Ortíz;D. Ceperley
DOI：
--
发表时间：
1998
期刊：
--
影响因子：
--
作者：
PretoriaSouth AfricaW Schweizer
通讯作者：
PretoriaSouth AfricaW Schweizer