Fully Relativistic Calculations of NMR and EPR Parameters in the Framework of the Matrix Dirac-Kohn-Sham Equation

被引：1
|
作者：
Repisky, Michal [1 ]
Komorovsky, Stanislav [1 ]
Malkin, Vladimir G. [1 ]
Malkina, Olga L. [1 ]
机构：
[1] Slovak Acad Sci, Inst Inorgan Chem, SK-84536 Bratislava, Slovakia
来源：
INTERNATIONAL CONFERENCE OF COMPUTATIONAL METHODS IN SCIENCES AND ENGINEERING 2009 (ICCMSE 2009) | 2012年 / 1504卷
关键词：
density functional theory; Dirac equation; relativistic effects; NMR shielding tensor; indirect nuclear spin-spin coupling tensor; EPR g-tensor; SPIN COUPLING-CONSTANTS; 2-COMPONENT CALCULATIONS; G-TENSOR; APPROXIMATION; ENERGY;
D O I：
10.1063/1.4771749
中图分类号：
TP39 [计算机的应用];
学科分类号：
081203 ; 0835 ;
摘要：
引用
收藏
页码：499 / 502
页数：4
相关论文
共 20 条
  • [1] Relativistic four-component calculations of electronic g-tensors in the matrix Dirac-Kohn-Sham framework
    Repisky, Michal
    Komorovsky, Stanislav
    Malkin, Elena
    Malkina, Olga L.
    Malkin, Vladimir G.
    CHEMICAL PHYSICS LETTERS, 2010, 488 (1-3) : 94 - 97
  • [2] A new relativistic scheme in Dirac-Kohn-Sham theory
    Nakajima, T
    Suzumura, T
    Hirao, K
    CHEMICAL PHYSICS LETTERS, 1999, 304 (3-4) : 271 - 277
  • [3] BERTHA: Implementation of a four-component Dirac-Kohn-Sham relativistic framework
    Belpassi, Leonardo
    De Santis, Matteo
    Quiney, Harry M.
    Tarantelli, Francesco
    Storchi, Loriano
    JOURNAL OF CHEMICAL PHYSICS, 2020, 152 (16):
  • [4] A fully relativistic method for calculation of nuclear magnetic shielding tensors with a restricted magnetically balanced basis in the framework of the matrix Dirac-Kohn-Sham equationa)
    Komorovsky, Stanislav
    Repisky, Michal
    Malkina, Olga L.
    Malkin, Vladimir G.
    Ondik, Irina Malkin
    Kaupp, Martin
    JOURNAL OF CHEMICAL PHYSICS, 2008, 128 (10):
  • [5] Restricted magnetically balanced basis applied for relativistic calculations of indirect nuclear spin-spin coupling tensors in the matrix Dirac-Kohn-Sham framework
    Repisky, Michal
    Komorovsky, Stanislav
    Malkina, Olga L.
    Malkin, Vladimir G.
    CHEMICAL PHYSICS, 2009, 356 (1-3) : 236 - 242
  • [6] Recent advances and perspectives in four-component Dirac-Kohn-Sham calculations
    Belpassi, Leonardo
    Storchi, Loriano
    Quiney, Harry M.
    Tarantelli, Francesco
    PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2011, 13 (27) : 12368 - 12394
  • [7] BERTHA and PyBERTHA: State of the Art for Full Four-Component Dirac-Kohn-Sham Calculations
    Storchi, Loriano
    De Santis, Matteo
    Belpassi, Leonardo
    PARALLEL COMPUTING: TECHNOLOGY TRENDS, 2020, 36 : 354 - 363
  • [8] Acceleration of the Relativistic Dirac-Kohn-Sham Method with GPU: A Pre-Exascale Implementation of BERTHA and PyBERTHA
    Storchi, Loriano
    Bellentani, Laura
    Hammond, Jeff
    Orlandini, Sergio
    Pacifici, Leonardo
    Antonini, Nicolo
    Belpassi, Leonardo
    JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2025, 21 (07) : 3460 - 3475
  • [9] Poisson-transformed density fitting in relativistic four-component Dirac-Kohn-Sham theory
    Belpassi, Leonardo
    Tarantelli, Francesco
    Sgamellotti, Antonio
    Quiney, Harry M.
    JOURNAL OF CHEMICAL PHYSICS, 2008, 128 (12):
  • [10] Excitation Energies from Real-Time Propagation of the Four-Component Dirac-Kohn-Sham Equation
    Repisky, Michal
    Konecny, Lukas
    Kadek, Marius
    Komorovsky, Stanislav
    Malkin, Olga L.
    Malkin, Vladimir G.
    Ruud, Kenneth
    JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2015, 11 (03) : 980 - 991
12