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

References in corpus (5)

• Weak binding between two aromatic rings: feeling the van der Waals attraction by quantum Monte Carlo methods
• Quantum Monte Carlo calculations of symmetric nuclear matter
• Quantum Monte Carlo study of the two-dimensional electron gas in presence of Rashba interaction
• Quantum Monte Carlo study of circular quantum dots in presence of Rashba interaction
• Spin-orbit excitations of quantum wells

Cited by in corpus (7)

• Spin-Orbit Interactions in Electronic Structure Quantum Monte Carlo
• Quantum Monte Carlo with Variable Spins
• Polarization of a quasi two-dimensional repulsive Fermi gas with Rashba spin-orbit coupling: a variational study
• Performance assessment of the effective core potentials under the Fermionic neural network: first and second row elements
• Ground State Calculations of the Confined Molecular Ions H2+ and HeH++ Using Variational Monte Carlo Method
• Dynamical spin properties of confined Fermi and Bose systems in presence of spin-orbit coupling
• Effective spin-orbit models using correlated first-principles wave functions