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Variational Monte Carlo for spin-orbit interacting systems

Authors: AMBROSETTI, ALBERTO; SILVESTRELLI, PIER LUIGI; TOIGO, FLAVIO; L. Mitas; F. Pederiva;

Variational Monte Carlo for spin-orbit interacting systems

Abstract

Recently, a diffusion Monte Carlo algorithm was applied to the study of spin dependent interactions in condensed matter. Following some of the ideas presented therein, and applied to a Hamiltonian containing a Rashba-like interaction, a general variational Monte Carlo approach is here introduced that treats in an efficient and very accurate way the spin degrees of freedom in atoms when spin orbit effects are included in the Hamiltonian describing the electronic structure. We illustrate the algorithm on the evaluation of the spin-orbit splittings of isolated carbon and lead atoms. In the case of the carbon atom, we investigate the differences between the inclusion of spin-orbit in its realistic and effective spherically symmetrized forms. The method exhibits a very good accuracy in describing the small energy splittings, opening the way for a systematic quantum Monte Carlo studies of spin-orbit effects in atomic systems.

7 pages, 0 figures

Keywords

Condensed Matter - Strongly Correlated Electrons, Strongly Correlated Electrons (cond-mat.str-el), Atomic Physics (physics.atom-ph), variational montecarlo; spin-orbit coupling, FOS: Physical sciences, Computational Physics (physics.comp-ph), Physics - Computational Physics, Physics - Atomic Physics

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selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
12
Average
Average
Average
Green
hybrid