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 |
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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 |
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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)