A new implementation of four-component relativistic density functional method for heavy-atom polyatomic systems

Takeshi Yanai; Hisayoshi Likura; Takahito Nakajima

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A new implementation of four-component relativistic density functional method for heavy-atom polyatomic systems

机译：重原子多原子系统四分量相对论密度泛函方法的新实现

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摘要

A new four-component Dirac-Kohn-Sham (DKS) method is presented.

机译：提出了一种新的四组分狄拉克-科恩-沙姆（DKS）方法。

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《The Journal of Chemical Physics》 |2001年第18期|共7页
作者
Takeshi Yanai; Hisayoshi Likura; Takahito Nakajima;
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1. A new implementation of four-component relativistic density functional method for heavy-atom polyatomic systems [J] . Takeshi Yanai, Hisayoshi Likura, Takahito Nakajima The Journal of Chemical Physics . 2001,第18期

机译：重原子多原子系统四分量相对论密度泛函方法的新实现
2. Four-Component Relativistic Density Functional Theory Calculations of NMR Shielding Tensors for Paramagnetic Systems [J] . Stanislav Komorovsky, Michal Repisky, Kenneth Ruud, The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2013,第51期

机译：顺磁系统NMR屏蔽张量的四分量相对论密度泛函理论计算
3. Density Functional Studies of Actinyl Aquo Complexes Studied Using Small-Core Effective Core Potentials and a Scalar Four-Component Relativistic Method [J] . Grigory A.Shamov, Georg Schreckenbach The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2005,第48期

机译：用小核有效核电势和标量四分量相对论方法研究光化yl基络合物的密度泛函研究
4. RELATIVISTIC COMBINED PSEUDOPOTENTIAL-RESTORATION METHOD FOR STUDYING MULTITUDE OF PROPERTIES IN HEAVY-ATOM SYSTEMS [C] . ANATOLY V. TITOV, ALEXANDER N. PETROV, LEONID V. SKRIPNIKOV, International Symposium on Molecular Spectroscopy . 2011

机译：相对论组合初级化恢复方法，用于研究重型原子系统众多性质
5. Applications of methods beyond density functional theory to the study of correlated electron systems. [D] . Sims, Hunter Robert. 2013

机译：密度泛函理论以外的方法在相关电子系统研究中的应用。
6. Modified Becke’05 method of nondynamic correlation in density functional theory with self-consistent implementation [O] . Emil Proynov, Fenglai Liu, Jing Kong -1

机译：非动态相关的修改Becke05方法密度泛函理论自洽的实现
7. Four-Component Relativistic Density Functional Theory Calculations of EPR g- and Hyperfine-Coupling Tensors Using Hybrid Functionals: Validation on Transition-Metal Complexes with Large Tensor Anisotropies and Higher-Order Spin-Orbit Effects [O] . Gohr, Sebastian, Hrobárik, Peter, Repisky, Michal, 2015

机译：四组分相对论密度泛函理论使用混合泛函计算EpR g和超精细耦合张量：对具有大张量各向异性和高阶自旋轨道效应的过渡金属配合物的验证

A new implementation of four-component relativistic density functional method for heavy-atom polyatomic systems

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