Quantum Monte Carlo for 3d transition-metal atoms

被引：12

作者：

Sarsa, A. ^{[1
]}

Buendia, E. ^{[2
]}

Galvez, F. J. ^{[2
]}

Maldonado, P. ^{[2
]}

机构：

[1] Univ Cordoba, Dept Fis, E-14071 Cordoba, Spain

[2] Univ Granada, Dept Fis Atom Mol & Nucl, E-18071 Granada, Spain

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 2008年 / 112卷 / 10期

关键词：

D O I：

10.1021/jp0776107

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：

The domain Green's function Monte Carlo method has been used to calculate the ground-state energy of the atoms Sc through Zn. The fixed node approximation with single-configuration explicitly correlated wave functions is used. A comparison with variational Monte Carlo energies is carried out. The quality of the ground-state energies reported here is similar to that achieved for few-electron atoms using similar techniques.

引用

页码：2074 / 2076

页数：3

共 50 条

[1] HYPERFINE FIELD ON NUCLEUS OF 3D TRANSITION-METAL ATOMS
GALPERIN, FM
PHYSICA STATUS SOLIDI B-BASIC RESEARCH, 1976, 73 (01): : K73 - K77
[2] SINGLE-BODY METHODS IN 3D TRANSITION-METAL ATOMS
VUKAJLOVIC, FR
SHIRLEY, EL
MARTIN, RM
PHYSICAL REVIEW B, 1991, 43 (05) : 3994 - 4001
[3] Quantum Monte Carlo simulation of the 3D Ising transition on the fuzzy sphere
Hofmann, Johannes Stephan
Goth, Florian
Zhu, Wei
He, Yin-Chen
Huffman, Emilie
SCIPOST PHYSICS CORE, 2024, 7 (02):
[4] Quantum Monte Carlo ionization potential and electron affinity for transition metal atoms
Buendia, E.
Galvez, F. J.
Maldonado, P.
Sarsa, A.
CHEMICAL PHYSICS LETTERS, 2013, 559 : 12 - 17
[5] RELATIVISTIC EFFECTIVE POTENTIALS IN TRANSITION-METAL QUANTUM MONTE-CARLO SIMULATIONS
CHRISTIANSEN, PA
JOURNAL OF CHEMICAL PHYSICS, 1991, 95 (01): : 361 - 363
[6] ELECTRON CONFIGURATION AND MAGNETIC-MOMENT OF 3D TRANSITION-METAL ATOMS
GALPERIN, FM
PHYSICA STATUS SOLIDI B-BASIC RESEARCH, 1975, 70 (02): : K133 - K137
[7] The formation and electronic structures of 3d transition-metal atoms doped in silicon nanowires
Xu, Qiang
Li, Jingbo
Li, Shu-Shen
Xia, Jian-Bai
JOURNAL OF APPLIED PHYSICS, 2008, 104 (08)
[8] Functionalization of low-dimensional honeycomb germanium with 3d transition-metal atoms
Pang, Qing
Zhang, Yan
Zhang, Jian-Min
Xu, Ke-Wei
COMPUTATIONAL MATERIALS SCIENCE, 2011, 50 (05) : 1717 - 1724
[9] The formation and electronic structures of 3d transition-metal atoms doped in silicon nanowires
Xu, Qiang
Li, Jingbo
Li, Shu-Shen
Xia, Jian-Bai
Journal of Applied Physics, 2008, 104 (08):
[10] 3d transition-metal impurities in aluminum
Phys Rev B, 17/PT1 (12184):

← 1 2 3 4 5 →