TY - CHAP
T1 - A Linear-Scaling Divide-and-Conquer Quantum Chemical Method for Open-Shell Systems and Excited States
AU - Yoshikawa, Takeshi
AU - Nakai, Hiromi
N1 - Publisher Copyright:
© 2017 John Wiley & Sons, Ltd. All rights reserved.
PY - 2017/6/21
Y1 - 2017/6/21
N2 - The acceleration of ab initio electronic structure calculations has been one of the most important themes in the field of quantum chemistry since the mid-1980s when a series of single-reference theories starting from the Hartree-Fock (HF) method were already mature. The standard single-reference quantum chemical calculations consist of three time-consuming steps, namely, the Fock-matrix construction, its diagonalization to obtain the molecular orbitals (MOs) and/or one-electron density matrix, and the post-HF correlation calculation that does not appear in the HF and Kohn-Sham (KS) density functional theory (DFT) calculations. This chapter reviews the linear-scaling quantum chemical calculation for the extension to open-shell and excited-state theories based on the divide-and-conquer (DC) method. Finally, it describes the efficiencies of the DC-UHF and UMP2 methods in measuring the central processing unit (CPU) time. The performance of the present DC-CIS, DC-TDDFT, and DC-SACCI methods is numerically assessed by comparing the results with those of conventional CIS, TDDFT, and SACCI calculations.
AB - The acceleration of ab initio electronic structure calculations has been one of the most important themes in the field of quantum chemistry since the mid-1980s when a series of single-reference theories starting from the Hartree-Fock (HF) method were already mature. The standard single-reference quantum chemical calculations consist of three time-consuming steps, namely, the Fock-matrix construction, its diagonalization to obtain the molecular orbitals (MOs) and/or one-electron density matrix, and the post-HF correlation calculation that does not appear in the HF and Kohn-Sham (KS) density functional theory (DFT) calculations. This chapter reviews the linear-scaling quantum chemical calculation for the extension to open-shell and excited-state theories based on the divide-and-conquer (DC) method. Finally, it describes the efficiencies of the DC-UHF and UMP2 methods in measuring the central processing unit (CPU) time. The performance of the present DC-CIS, DC-TDDFT, and DC-SACCI methods is numerically assessed by comparing the results with those of conventional CIS, TDDFT, and SACCI calculations.
KW - DC-UHF method
KW - Density functional theory
KW - Excited-state theory
KW - Hartree-Fock method
KW - Linear-scaling divide-and-conquer quantum chemical method
KW - Molecular orbitals
KW - Open-shell systems
KW - Quantum chemistry
KW - UMP2 method
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U2 - 10.1002/9781119129271.ch10
DO - 10.1002/9781119129271.ch10
M3 - Chapter
AN - SCOPUS:85052958905
SN - 9781119129240
SP - 297
EP - 321
BT - Fragmentation
PB - wiley
ER -