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 | |
| 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 |
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Keywords
- divideand-conquer
- infinite-order Douglas-Kroll-Hess
- local unitary transformation
- two-component relativistic theory
ASJC Scopus subject areas
- Physics and Astronomy(all)
Cite this
Efficient two-component relativistic method for large systems. / Nakai, Hiromi.
International Conference of Computational Methods in Sciences and Engineering 2015, ICCMSE 2015. Vol. 1702 American Institute of Physics Inc., 2015. 090030.Research output: Chapter in Book/Report/Conference proceeding › Conference contribution
}
TY - GEN
T1 - Efficient two-component relativistic method for large systems
AU - Nakai, Hiromi
PY - 2015/12/31
Y1 - 2015/12/31
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.
KW - divideand-conquer
KW - infinite-order Douglas-Kroll-Hess
KW - local unitary transformation
KW - two-component relativistic theory
UR - http://www.scopus.com/inward/record.url?scp=84984541395&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=84984541395&partnerID=8YFLogxK
U2 - 10.1063/1.4938838
DO - 10.1063/1.4938838
M3 - Conference contribution
AN - SCOPUS:84984541395
VL - 1702
BT - International Conference of Computational Methods in Sciences and Engineering 2015, ICCMSE 2015
PB - American Institute of Physics Inc.
ER -