Large-scale two-component relativistic quantum-chemical theory: Combination of the infinite-order douglas-kroll-hess method with the local unitary transformation scheme and the divide-and-conquer method

Local unitary transformation method for large-scale two-component relativistic calculations. II. Extension to two-electron Coulomb interaction

10.1063/1.4757263 ◽

2012 ◽

Vol 137 (14) ◽

pp. 144101 ◽

Cited By ~ 35

Author(s):

Junji Seino ◽

Hiromi Nakai

Keyword(s):

Coulomb Interaction ◽

Unitary Transformation ◽

Large Scale ◽

Transformation Method ◽

Two Component ◽

Local unitary transformation method for large-scale two-component relativistic calculations: Case for a one-electron Dirac Hamiltonian

10.1063/1.4729463 ◽

2012 ◽

Vol 136 (24) ◽

pp. 244102 ◽

Cited By ~ 47

Author(s):

Junji Seino ◽

Hiromi Nakai

Keyword(s):

Unitary Transformation ◽

Large Scale ◽

Transformation Method ◽

Two Component ◽

Local Unitary Transformation ◽

Dirac Hamiltonian

Infinite-order two-component theory for relativistic quantum chemistry

10.1063/1.1436462 ◽

2002 ◽

Vol 116 (7) ◽

pp. 2696-2704 ◽

Cited By ~ 221

Author(s):

Maria Barysz ◽

Andrzej J. Sadlej

Keyword(s):

Quantum Chemistry ◽

Infinite Order ◽

Relativistic Quantum ◽

Component Theory ◽

Two Component ◽

Relativistic Quantum Chemistry

Implementation of Analytical Energy Gradient of Spin-Dependent General Hartree–Fock Method Based on the Infinite-Order Douglas–Kroll–Hess Relativistic Hamiltonian with Local Unitary Transformation

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.5b00928 ◽

2016 ◽

Vol 12 (5) ◽

pp. 2181-2190 ◽

Cited By ~ 5

Author(s):

Yuya Nakajima ◽

Junji Seino ◽

Hiromi Nakai

Keyword(s):

Unitary Transformation ◽

Infinite Order ◽

Hartree Fock ◽

Energy Gradient ◽

Local unitary transformation method toward practical electron correlation calculations with scalar relativistic effect in large-scale molecules

10.1063/1.4813595 ◽

2013 ◽

Vol 139 (3) ◽

pp. 034109 ◽

Cited By ~ 20

Author(s):

Junji Seino ◽

Hiromi Nakai

Keyword(s):

Electron Correlation ◽

Unitary Transformation ◽

Large Scale ◽

Relativistic Effect ◽

Transformation Method ◽

Implementation of Efficient Two-component Relativistic Method Using Local Unitary Transformation to GAMESS Program

Journal of Computer Chemistry Japan ◽

10.2477/jccj.2016-0029 ◽

2016 ◽

Vol 15 (3) ◽

pp. 68-70 ◽

Cited By ~ 2

Author(s):

Yuya NAKAJIMA ◽

Junji SEINO ◽

Michael W. SCHMIDT ◽

Hiromi NAKAI

Keyword(s):

Unitary Transformation ◽

Two Component ◽

Database-assisted local unitary transformation method for two-electron integrals in two-component relativistic calculations

Chemical Physics Letters ◽

10.1016/j.cplett.2021.138691 ◽

2021 ◽

pp. 138691

Author(s):

Chinami Takashima ◽

Junji Seino ◽

Hiromi Nakai

Keyword(s):

Unitary Transformation ◽

Transformation Method ◽

Two Component ◽

Large-Scale and Highly Accurate Relativistic Quantum-Chemical Scheme:toward Establishment ofTheoretical Foundation for Element Strategy

Journal of Computer Chemistry Japan ◽

10.2477/jccj.2013-0010 ◽

2014 ◽

Vol 13 (1) ◽

pp. 1-17 ◽

Cited By ~ 5

Author(s):

Junji SEINO ◽

Hiromi NAKAI

Keyword(s):

Quantum Chemical ◽

Large Scale ◽

Relativistic Quantum

Analytical energy gradient based on spin-free infinite-order Douglas-Kroll-Hess method with local unitary transformation

10.1063/1.4850638 ◽

2013 ◽

Vol 139 (24) ◽

pp. 244107 ◽

Cited By ~ 14

Author(s):

Yuya Nakajima ◽

Junji Seino ◽

Hiromi Nakai

Keyword(s):

Unitary Transformation ◽

Infinite Order ◽

Energy Gradient ◽

Local Unitary Transformation ◽

Gradient Based

RAQET: Large‐scale two‐component relativistic quantum chemistry program package

Journal of Computational Chemistry ◽

10.1002/jcc.25364 ◽

2018 ◽

Vol 39 (27) ◽

pp. 2333-2344 ◽

Cited By ~ 7

Author(s):

Masao Hayami ◽

Junji Seino ◽

Yuya Nakajima ◽

Masahiko Nakano ◽

Yasuhiro Ikabata ◽

...

Keyword(s):

Quantum Chemistry ◽

Large Scale ◽

Relativistic Quantum ◽

Program Package ◽

Two Component ◽

Relativistic Quantum Chemistry