Spin-orbit interactions in electronic structure quantum Monte Carlo methods

Cody A. Melton, Minyi Zhu, Shi Guo, Alberto Ambrosetti, Francesco Pederiva, and Lubos Mitas
Phys. Rev. A 93, 042502 – Published 7 April 2016

Abstract

We develop generalization of the fixed-phase diffusion Monte Carlo method for Hamiltonians which explicitly depends on particle spins such as for spin-orbit interactions. The method is formulated in a zero-variance manner and is similar to the treatment of nonlocal operators in commonly used static-spin calculations. Tests on atomic and molecular systems show that it is very accurate, on par with the fixed-node method. This opens electronic structure quantum Monte Carlo methods to a vast research area of quantum phenomena in which spin-related interactions play an important role.

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  • Received 28 October 2015
  • Revised 27 February 2016

DOI:https://doi.org/10.1103/PhysRevA.93.042502

©2016 American Physical Society

Physics Subject Headings (PhySH)

Atomic, Molecular & Optical

Authors & Affiliations

Cody A. Melton1, Minyi Zhu1, Shi Guo1, Alberto Ambrosetti2, Francesco Pederiva3, and Lubos Mitas1

  • 1Department of Physics, North Carolina State University, Raleigh, North Carolina 27695-8202, USA
  • 2Dipartimento di Fisica, University of Padova, via Marzolo 8, I–35131, Padova, Italy
  • 3Dipartimento di Fisica e LISC, Università di Trento, Via Sommarive 14, I–38123, Povo, Trento, and Trento Institute for Fundamental Physics and Applications, Trento, Italy

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Issue

Vol. 93, Iss. 4 — April 2016

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