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

Yuya Nakajima; Junji Seino; Hiromi Nakai

doi:10.1063/1.4850638

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

The Journal of Chemical Physics ◽

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

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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

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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

International Journal of Quantum Chemistry ◽

10.1002/qua.24758 ◽

2014 ◽

Vol 115 (5) ◽

pp. 253-257 ◽

Cited By ~ 5

Author(s):

Junji Seino ◽

Hiromi Nakai

Keyword(s):

Quantum Chemical ◽

Unitary Transformation ◽

Large Scale ◽

Infinite Order ◽

Relativistic Quantum ◽

Divide And Conquer ◽

Chemical Theory ◽

Two Component ◽

Local Unitary Transformation ◽

Theory Combination

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A new energy gradient-based model for LCF life prediction of turbine discs

Procedia Structural Integrity ◽

10.1016/j.prostr.2017.07.102 ◽

2017 ◽

Vol 5 ◽

pp. 856-860 ◽

Cited By ~ 1

Author(s):

Yunhan Liu ◽

Shun-Peng Zhu ◽

Zheng-Yong Yu ◽

Qiang Liu

Keyword(s):

Life Prediction ◽

Energy Gradient ◽

New Energy ◽

Gradient Based

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

The Journal of Chemical Physics ◽

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 ◽

Local Unitary Transformation

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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 ◽

Local Unitary Transformation

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Local unitary transformation, long-range quantum entanglement, wave function renormalization, and topological order

Physical Review B ◽

10.1103/physrevb.82.155138 ◽

2010 ◽

Vol 82 (15) ◽

Cited By ~ 398

Author(s):

Xie Chen ◽

Zheng-Cheng Gu ◽

Xiao-Gang Wen

Keyword(s):

Wave Function ◽

Quantum Entanglement ◽

Long Range ◽

Unitary Transformation ◽

Topological Order ◽

Wave Function Renormalization ◽

Local Unitary Transformation

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

The Journal of Chemical Physics ◽

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

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Energy Gradient-Based Graphs for Planning Within-Hand Caging Manipulation

2019 International Conference on Robotics and Automation (ICRA) ◽

10.1109/icra.2019.8794411 ◽

2019 ◽

Author(s):

Walter G. Bircher ◽

Andrew S. Morgan ◽

Kaiyu Hang ◽

Aaron M. Dollar

Keyword(s):

Energy Gradient ◽

Gradient Based

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

The Journal of Chemical Physics ◽

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

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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 ◽

Local Unitary Transformation

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