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Robust, Non-Perturbative Inclusion of Spin-Orbit Effects Into QMC.

Cody Melton, Raymond C. Clay, Luke Shulenburger, M. Chandler Bennett, Abdulgani Annaberdiyev, Guangming Wang, Haihan Zhou, Benjamin Kincaid, Luboš Mitáš

Published Sep 1, 2021• 0 citations
Publisher

Abstract

Spin-Orbit Coupling in Quantum Monte Carlo MethodsCorrelation Consistent ECPs with Spin-Orbit Coupling (cont.)
DOI
10.2172/1889355

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We use two different methods, the Hirsch-Fye quantum Monte Carlo simulation and the slave-boson mean field analysis to estimate the effect of spin-orbit coupling on the Kondo temperature in a quantum wire. In quantum Monte Carlo simulation, we calculate the product of spin susceptibility and temperature for different spin-orbit couplings and impurity energies. The variation of the Kondo temperature is estimated via the low temperature universal curves. In the mean field analysis, the Kondo temperature is estimated as the condensation temperature of slave-boson. Both the two methods demonstrate that the Kondo temperature is almost a linear function of the spin-orbit energy, and that the Kondo temperature is suppressed by the spin-orbit coupling. Our results are dramatically different from those given by the perturbative renormalization group analysis.
Spin-orbit coupling (SOC) is incorporated into the phaseless plane-wave-based auxiliary-field quantum Monte Carlo (pw-AFQMC) method. This integration is implemented using optimized multiple-projector norm-conserving pseudopotentials, which are derived from the fully-relativistic (FR) atomic all-electron Dirac-like equation. The inclusion of SOC enables accurate phaseless pw-AFQMC calculations that capture both electronic correlation and SOC effects concurrently, greatly improving the method's applicability for studying systems containing heavy atoms. We discuss the form of FR pseudopotentials and detail the corresponding formulations of phaseless pw-AFQMC with a two-component Hamiltonian in the spinor basis. The accuracy of our approach is demonstrated by computing the dissociation energy of molecule I2 and the cohesive energy of bulk Pb, highlighting the large influence of SOC in both. Subsequently, we determine the transition pressure of the III-V compound InP from its zinc-blende to rock-salt phase by constructing and analyzing their respective equations of state.