English

Efficient implementation of the Projection Operator Imaginary Time Spectral Evolution (POITSE) method for excited states

Computational Physics 2007-05-23 v1 Chemical Physics

Abstract

We describe and systematically analyze new implementations of the Projection Operator Imaginary Time Spectral Evolution (POITSE) method for the Monte Carlo evaluation of excited state energies. The POITSE method involves the computation of a correlation function in imaginary time. Decay of this function contains information about excitation energies, which can be extracted by a spectral transform. By incorporating branching processes in the Monte Carlo propagation, we compute these correlation functions with significantly reduced statistical noise. Our approach allows for the stable evaluation of small energy differences in situations where the previous POITSE implementation was limited by this noise.

Keywords

Cite

@article{arxiv.physics/0203012,
  title  = {Efficient implementation of the Projection Operator Imaginary Time Spectral Evolution (POITSE) method for excited states},
  author = {Patrick Huang and Alexandra Viel and K. Birgitta Whaley},
  journal= {arXiv preprint arXiv:physics/0203012},
  year   = {2007}
}

Comments

16 pages, 5 figures