Efficient two-component relativistic method for large systems

Hiromi Nakai

doi:10.1063/1.4938838

Efficient two-component relativistic method for large systems

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution

Abstract

This paper reviews a series of theoretical studies to develop efficient two-component (2c) relativistic method for large systems by the author's group. The basic theory is the infinite-order Douglas-Kroll-Hess (IODKH) method for many-electron Dirac-Coulomb Hamiltonian. The local unitary transformation (LUT) scheme can effectively produce the 2c relativistic Hamiltonian, and the divide-and-conquer (DC) method can achieve linear-scaling of Hartree-Fock and electron correlation methods. The frozen core potential (FCP) theoretically connects model potential calculations with the all-electron ones. The accompanying coordinate expansion with a transfer recurrence relation (ACE-TRR) scheme accelerates the computations of electron repulsion integrals with high angular momenta and long contractions.

Original language	English
Title of host publication	International Conference of Computational Methods in Sciences and Engineering 2015, ICCMSE 2015
Publisher	American Institute of Physics Inc.
Volume	1702
ISBN (Electronic)	9780735413498
DOIs	https://doi.org/10.1063/1.4938838
Publication status	Published - 2015 Dec 31
Event	International Conference of Computational Methods in Sciences and Engineering 2015, ICCMSE 2015 - Athens, Greece Duration: 2015 Mar 20 → 2015 Mar 23

Other

Other	International Conference of Computational Methods in Sciences and Engineering 2015, ICCMSE 2015
Country	Greece
City	Athens
Period	15/3/20 → 15/3/23

Keywords

divideand-conquer
infinite-order Douglas-Kroll-Hess
local unitary transformation
two-component relativistic theory

ASJC Scopus subject areas

Physics and Astronomy(all)

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10.1063/1.4938838

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Nakai, H 2015, Efficient two-component relativistic method for large systems. in International Conference of Computational Methods in Sciences and Engineering 2015, ICCMSE 2015. vol. 1702, 090030, American Institute of Physics Inc., International Conference of Computational Methods in Sciences and Engineering 2015, ICCMSE 2015, Athens, Greece, 15/3/20. https://doi.org/10.1063/1.4938838

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abstract = "This paper reviews a series of theoretical studies to develop efficient two-component (2c) relativistic method for large systems by the author's group. The basic theory is the infinite-order Douglas-Kroll-Hess (IODKH) method for many-electron Dirac-Coulomb Hamiltonian. The local unitary transformation (LUT) scheme can effectively produce the 2c relativistic Hamiltonian, and the divide-and-conquer (DC) method can achieve linear-scaling of Hartree-Fock and electron correlation methods. The frozen core potential (FCP) theoretically connects model potential calculations with the all-electron ones. The accompanying coordinate expansion with a transfer recurrence relation (ACE-TRR) scheme accelerates the computations of electron repulsion integrals with high angular momenta and long contractions.",

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N2 - This paper reviews a series of theoretical studies to develop efficient two-component (2c) relativistic method for large systems by the author's group. The basic theory is the infinite-order Douglas-Kroll-Hess (IODKH) method for many-electron Dirac-Coulomb Hamiltonian. The local unitary transformation (LUT) scheme can effectively produce the 2c relativistic Hamiltonian, and the divide-and-conquer (DC) method can achieve linear-scaling of Hartree-Fock and electron correlation methods. The frozen core potential (FCP) theoretically connects model potential calculations with the all-electron ones. The accompanying coordinate expansion with a transfer recurrence relation (ACE-TRR) scheme accelerates the computations of electron repulsion integrals with high angular momenta and long contractions.

AB - This paper reviews a series of theoretical studies to develop efficient two-component (2c) relativistic method for large systems by the author's group. The basic theory is the infinite-order Douglas-Kroll-Hess (IODKH) method for many-electron Dirac-Coulomb Hamiltonian. The local unitary transformation (LUT) scheme can effectively produce the 2c relativistic Hamiltonian, and the divide-and-conquer (DC) method can achieve linear-scaling of Hartree-Fock and electron correlation methods. The frozen core potential (FCP) theoretically connects model potential calculations with the all-electron ones. The accompanying coordinate expansion with a transfer recurrence relation (ACE-TRR) scheme accelerates the computations of electron repulsion integrals with high angular momenta and long contractions.

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KW - infinite-order Douglas-Kroll-Hess

KW - local unitary transformation

KW - two-component relativistic theory

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Efficient two-component relativistic method for large systems

Abstract

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Keywords

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