BERTHA: Implementation of a four-component Dirac-Kohn-Sham relativistic framework

被引：26

作者：

Belpassi, Leonardo ^{[1
]}

De Santis, Matteo ^{[2
]}

Quiney, Harry M. ^{[3
]}

Tarantelli, Francesco ^{[2
]}

Storchi, Loriano ^{[4
]}

机构：

[1] Univ Perugia, CNR, Ist Sci Tecnol Chim SCITEC, Dipartimento Chim Biol & Biotecnol, Via Elce Sotto 8, I-06123 Perugia, Italy

[2] Univ Perugia, Dipartimento Chim Biol & Biotecnol, Via Elce Sotto 8, I-06123 Perugia, Italy

[3] Univ Melbourne, Sch Phys, ARC Ctr Excellence Adv Mol Imaging, Melbourne, Vic 3010, Australia

[4] Univ G DAnnunzio, Dipartimento Farm, Via Vestini 31, I-66100 Chieti, Italy

来源：

JOURNAL OF CHEMICAL PHYSICS | 2020年 / 152卷 / 16期

基金：

欧盟地平线“2020”;

关键词：

CHEMICAL VALENCE; NATURAL ORBITALS; HIGH-PERFORMANCE; BACK-DONATION; CHEMISTRY; SPIN; ELECTRON; MATRIX; DECOMPOSITION; COMPLEXES;

D O I：

10.1063/5.0002831

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

In this paper, we present and review the most recent computational advances in the BERTHA code. BERTHA can be regarded as the state of the art in fully relativistic four-component Dirac-Kohn-Sham (DKS) software. Thanks to the implementation of various parallelization and memory open-ended distribution schemes in combination with efficient "density fitting" algorithms, it greatly reduces the computational burden of four-component DKS calculations. We also report the newly developed OpenMP version of the code, that, together with the berthmod Python module, provides a significant leap forward in terms of usability and applicability of the BERTHA software. Some applications of the recently developed natural orbitals for chemical valence/charge displacement bonding analysis and the real-time time dependent DKS implementation are also reported.

引用

页数：17

共 50 条

[31] The electron-electron interaction in the Douglas-Kroll-Hess approach to the Dirac-Kohn-Sham problem
Matveev, A
Rösch, N
JOURNAL OF CHEMICAL PHYSICS, 2003, 118 (09): : 3997 - 4012
[32] Atomic forces from Dirac-Kohn-Sham equations: implementation in flexible (APW plus lo/LAPW) plus LO basis set
Kutepov, A. L.
JOURNAL OF PHYSICS-CONDENSED MATTER, 2021, 33 (23)
[33] Electronic structures of PtCu, PtAg, and PtAu molecules: a Dirac four-component relativistic study
Abe, M
Mori, S
Nakajima, T
Hirao, K
CHEMICAL PHYSICS, 2005, 311 (1-2) : 129 - 137
[34] Four-component relativistic theory for NMR parameters
Liu, Wenjian
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2007, 234
[35] Relativistic electron densities in the four-component Dirac representation and in the two-component picture Hydrogen-like systems
J. Autschbach
W. H. E. Schwarz
Theoretical Chemistry Accounts, 2000, 104 : 82 - 88
[36] A simple scheme for magnetic balance in four-component relativistic Kohn-Sham calculations of nuclear magnetic resonance shielding constants in a Gaussian basis (vol 136, 014108, 2012)
Olejniczak, Malgorzata
Bast, Radovan
Saue, Trond
Pecul, Magdalena
JOURNAL OF CHEMICAL PHYSICS, 2012, 136 (23):
[37] Prolapses in four-component relativistic Gaussian basis sets
Tatewaki, H
Koga, T
Mochizuki, Y
CHEMICAL PHYSICS LETTERS, 2003, 375 (3-4) : 399 - 405
[38] Excited states of PbF: A four-component relativistic study
Yamamoto, Shigeyoshi
Tatewaki, Hiroshi
JOURNAL OF CHEMICAL PHYSICS, 2010, 132 (05):
[39] Relativistic Four-Component DFT Calculations of Vibrational Frequencies
Jakubowska, Katarzyna
Pecul, Magdalena
Ruud, Kenneth
JOURNAL OF PHYSICAL CHEMISTRY A, 2021, 125 (48): : 10315 - 10320
[40] Parallel Implementation of the Four-Component Relativistic Quasidegenerate Perturbation Theory with General Multiconfigurational Reference Functions
Ebisuzaki, Ryo
Watanabe, Yoshihiro
Kawashima, Yukio
Nakano, Haruyuki
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2011, 7 (04) : 998 - 1005

← 1 2 3 4 5 →