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Phase‐free quantum Monte Carlo method: random walks using general basis sets

 

作者: Henry Krakauer,   Shiwei Zhang,  

 

期刊: AIP Conference Proceedings  (AIP Available online 1903)
卷期: Volume 677, issue 1  

页码: 251-260

 

ISSN:0094-243X

 

年代: 1903

 

DOI:10.1063/1.1609960

 

出版商: AIP

 

数据来源: AIP

 

摘要:

Fermion quantum Monte Carlo (QMC) methods that work in a general basis space may be more effective for some problems than the traditional diffusion QMC method. Projection of the ground state energy is achieved by random walks in the space of Slater determinants whose one‐particle orbitals are expressed in terms of the chosen basis set. A complication is that the determinants will in general acquire complex phases. This a consequence of ground state Monte Carlo projection using the Hubbard‐Stratonovich transformation of the two‐body interaction. To control the resulting “sign” decay, we describe a method we have recently introduced for the propagation of phaseless determinants. The approximation relies on importance sampling with a trial wave function. The approximation has features in common with diffusion MC fixed node and lattice‐model constrained path methods. Using a planewave basis and non‐local pseudopotentials, we apply the method to Si atom, dimer, and 2, 16, 54 atom (216 electrons) bulk supercells. Single Slater determinant wave functions from density functional theory calculations were used as |&PSgr;T⟩ with no additional optimization. The calculated binding energy of Si2and cohesive energy of bulk Si are in excellent agreement with experiments and are comparable to the best existing theoretical results. © 2003 American Institute of Physics

 

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