Related papers: Phaseless auxiliary-field quantum Monte Carlo meth…
We bring a totally new concept for plasma simulation, other than the conventional two ways: Fluid/Kinetic Continuum (FKC) method and Particle-in-Cell (PIC) method. This method is based on Pure Monte Carlo (PMC), but far beyond traditional…
Effects of spin-orbit coupling (SOC) on metal-Mott insulator transition (MMIT) and spin exchange physics (SEP) of two-component Fermi gases in two-dimension half-filling square optical lattices are investigated. In the frame of Kotliar and…
In this work, we introduce a simple modification of the Monte Carlo algorithm, which we call step Monte Carlo (sMC). The sMC approach allows to simulate processes far from equilibrium and obtain information about the dynamic properties of…
The interaction and exchange-correlation contributions to the ground-state energy of an arbitrary many-electron system can be obtained from a spherical average of the wavevector-dependent diagonal structure factor (SF). We model the…
By variational Monte-Carlo method developed Ceperley et al. for the simulation of fermi systems in macroscopic confining potential well we simulate various spin ground states of the coulomb clusters with 2,3 and 4 particles in a broad…
A first-principles computational method with self-consistent on-site and inter-site Hubbard functionals is able to treat local and non-local Coulomb interactions on an equal footing. To apply the method to understand solids with strong…
Molecular magnets have received significant attention because of their potential applications in quantum information and quantum computing. A delicate balance of electron correlation, spin-orbit coupling (SOC), ligand field splitting, and…
Analog quantum simulation based on ultracold atoms in optical lattices has catalyzed significant breakthroughs in the study of quantum many-body systems. These simulations rely on the statistical sampling of electronic Fock states, which…
Spin-orbit coupling (SOC) combined with electronic correlation can induce topological phase transition, producing novel electronic states. Here, we investigate the impact of SOC combined with correlation effects on physical properties of…
A new method is presented that allows for efficient evaluation of spin-orbit coupling (SOC) in density-functional theory calculations. In the so-called second-variational scheme, where Kohn-Sham functions obtained in a scalar-relativistic…
We report a systematic analysis of the performance of a widely used set of Dirac-Fock pseudopotentials for quantum Monte Carlo (QMC) calculations. We study each atom in the periodic table from hydrogen (Z=1) to mercury (Z=80), with the…
We study inserting Co layer thickness-dependent spin transport and spin-orbit torques (SOTs) in the Pt/Co/Py trilayers by spin-torque ferromagnetic resonance. The interfacial perpendicular magnetic anisotropy energy density ($K_s =…
An efficient continuous-time path-integral Quantum Monte Carlo algorithm for the lattice polaron is presented. It is based on Feynman's integration of phonons and subsequent simulation of the resulting single-particle self-interacting…
This paper introduces a hybrid approach combining Green's function Monte Carlo (GFMC) method with projected entangled pair state (PEPS) ansatz. This hybrid method regards PEPS as a trial state and a guiding wave function in GFMC. By…
We study the higher-order topological spin phases based on a spin analogue of Benalcazar-Bernevig-Hughes model in two dimensions using large-scale quantum Monte Carlo simulations. A continuous N\'eel-valence bond solid quantum phase…
In the study of strongly-correlated, many-electron systems, the Hubbard Kanamori (HK) model has emerged as one of the prototypes for transition metal oxide physics. The model is multi-band in nature and contains Hund's coupling terms, which…
We report on the influence of spin-orbit coupling (SOC) in the Fe-based superconductors (FeSCs) via application of circularly-polarized spin and angle-resolved photoemission spectroscopy. We combine this technique in representative members…
Sequential Monte Carlo (SMC) methods are a widely used set of computational tools for inference in non-linear non-Gaussian state-space models. We propose a new SMC algorithm to compute the expectation of additive functionals recursively.…
In first-principles calculations, hybrid functional is often used to improve accuracy from local exchange correlation functionals. A drawback is that evaluating the hybrid functional needs significantly more computing effort. When…
The coupling between electron orbital momentum and spin momentum, known as spin-orbit coupling (SOC), is a fundamental origin of a multitude of fascinating physical phenomena, especially it holds paramount significance in the realm of…