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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

 

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