290 citations · 2.6k across the 62 of their papers we have counts for
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Fixed-node errors in real space quantum Monte Carlo at high densities: closed-shell atomic correlation energies
Lubos Mitas
We consider non-relativistic electron correlation energies of heavy noble gas atoms including the superheavy element Og. The corresponding data enables us to quantify fixed-node er…
Quantum Monte Carlo pair orbital wave functions for periodic systems towards the thermodynamical limit: ground states, excitations and spinors
Lubos Mitas
We derive many-body single- and multi-reference wave functions for quantum Monte Carlo of periodic systems with an anti-symmetric portion that explicitly integrates over the Brillo…
The role of electron correlations in the electronic structure of putative Chern magnet TbMnSn
Abdulgani Annaberdiyev, Subhasish Mandal, Lubos Mitas +2
A member of the RMnSn rare-earth family materials, TbMnSn, recently showed experimental signatures of the realization of a quantum-limit Chern magnet. In this work,…
Electronic structure of -RuCl by fixed-node and fixed-phase diffusion Monte Carlo methods
Abdulgani Annaberdiyev, Cody A. Melton, Guangming Wang +1
Layered material -RuCl has caught wide attention due to its possible realization of Kitaev's spin liquid and its electronic structure that involves the interplay of electron…
Spin-Orbit Interactions in Electronic Structure Quantum Monte Carlo
Cody A. Melton, Minyi Zhu, Shi Guo +3
We develop generalization of the fixed-phase diffusion Monte Carlo method for Hamiltonians which explicitly depend on particle spins such as for spin-orbit interactions. The method…
Variational Monte Carlo for spin-orbit interacting systems
Alberto Ambrosetti, Pier Luigi Silvestrelli, Flavio Toigo +2
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…
Structural (B1 to B8) Phase Transition in MnO under Pressure: Comparison of All-electron and Pseudopotential Approaches
Jindrich Kolorenc, Lubos Mitas
We employ the density functional theory to study a structural transition of MnO from B1 (rocksalt) to B8 (NiAs) structures that was observed experimentally at pressures around 100…
Quantum Monte Carlo study of MnO solid
Ji-Woo Lee, Lubos Mitas, Lucas K. Wagner
Electronic structure of the manganese oxide solid is studied by the quantum Monte Carlo (QMC) methods. The trial wavefunctions are built using orbitals from unrestricted Hartree-Fo…