Progress in quantum Monte Carlo calculations of perovskite transition metal oxides
作者:
L. K. Wagner,
P. Sen,
L. Mitas,
期刊:
AIP Conference Proceedings
(AIP Available online 1903)
卷期:
Volume 677,
issue 1
页码: 241-250
ISSN:0094-243X
年代: 1903
DOI:10.1063/1.1609959
出版商: AIP
数据来源: AIP
摘要:
We present a report on recent progress in application of quantum Monte Carlo (QMC) methods to accurate electronic structure calculations of ferroelectric transition metal oxides. There are three major aspects: i) construction of accurate many‐body trial functions using orbitals from one‐particle approaches such as Hartree‐Fock and density functional theory, in particular, the hybrid functionals such as B3LYP; ii) efficient calculations of excitation energies both in variational and diffusion QMC; iii) method for calculating the small energy differences such as subtle features on total energy surfaces related to ferroelectric distortions. © 2003 American Institute of Physics
点击下载:
PDF
(603KB)
返 回