Study of the low energy spectrum of titanium by using QMC methods

被引：1

作者：

Buendia, E. ^{[1
]}

Caballero, M. A. ^{[1
]}

Galvez, F. J. ^{[1
]}

机构：

[1] Univ Granada, Fac Ciencias, Dept Fis Atom Mol & Nucl, E-18071 Granada, Spain

来源：

CHEMICAL PHYSICS LETTERS | 2018年 / 693卷

关键词：

Electronic structure; Ti atom; Explicitly correlated wave functions; Quantum Monte Carlo; Excitation energies; QUANTUM MONTE-CARLO; CORRELATED WAVE-FUNCTIONS; TRANSITION-METAL ATOMS; COUPLED-CLUSTER; EXCITED-STATES; IRON ATOM; MOLECULES;

D O I：

10.1016/j.cplett.2018.01.004

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：

We study the ground state and the low energy excited states of Ti. Each variational wave function is a product of a Jastrow correlation factor by a model function obtained within the parameterized optimized effective potential (POEP) framework by using a configuration mixing. Near degeneracy effects between the orbitals 4s and 4p, as well as excitations to the 3d orbital due to the strong competition between 4s and 3d orbitals in transition metal atoms are taken into account. All electron calculations have been carried out by using quantum Monte Carlo techniques, variational and diffusion. (C) 2018 Elsevier B.V. All rights reserved.

引用

页码：72 / 78

页数：7

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