Related papers: Enhanced Twist-Averaging Technique for Magnetic Me…
We present a method that optimizes the aspect ratio of a spatially anisotropic quantum lattice model during the quantum Monte Carlo simulation, and realizes the virtually isotropic lattice automatically. The anisotropy is removed by using…
We derive the improved estimators for general interactions and employ these for the continuous-time quantum Monte Carlo method. Using a worm algorithm we show how measuring higher-ordered correlators leads to an improved high-frequency…
By Monte Carlo simulations in the canonical ensemble, we have studied the magnetic anisotropy in Fe/Dy amorphous multilayers. This work has been motivated by experimental results which show a clear correlation between the magnetic…
Computational discovery of magnetic materials remains challenging because magnetism arises from the competition between kinetic energy and Coulomb interaction that is often beyond the reach of standard electronic-structure methods. Here we…
We elaborate on the methodology to simulate bulk systems in the absence of time-reversal symmetry by the phase-fixed path-integral Monte Carlo method under (possibly twisted) periodic boundary conditions. Such systems include…
Detailed mean field and Monte Carlo studies of the dynamic magnetization-reversal transition in the Ising model in its ordered phase under a competing external magnetic field of finite duration have been presented here. Approximate…
We present a realistic study for electronic and magnetic properties in dilute magnetic semiconductor (Ga,Mn)As. A multi-orbital Haldane-Anderson model parameterized by density-functional calculations is presented and solved with the…
Despite their exceptional flexibility and popularity, the Monte Carlo methods often suffer from slow mixing times for challenging statistical physics problems. We present a general strategy to overcome this difficulty by adopting ideas and…
We develop a Monte Carlo framework to analyze the statistics of quantum work in correlated electron systems. Using the Ising-Kondo model in heavy fermions as a paradigmatic platform, we thoroughly illustrate the process of determining the…
We discuss a projector Monte Carlo method for quantum spin models formulated in the valence bond basis, using the S=1/2 Heisenberg antiferromagnet as an example. Its singlet ground state can be projected out of an arbitrary basis state as…
Monte Carlo switching moves ("perturbations") are defined between two or more classical Hamiltonians sharing a common ground-state energy. The ratio of the density of states (DOS) of one system to that of another is related to the ensemble…
Representations of atomic orbitals based on Monte-Carlo (MC) approaches are not always correct when using various sets of orthogonal coordinates other than Cartesian coordinates. The analysis proposed here gives elements for a proper use of…
Quantum annealing (QA) with a transverse field often fails to sample degenerate ground states fairly, limiting applicability to problems requiring diverse optimal solutions. Although Quantum Monte Carlo (QMC) is widely used to simulate QA,…
This study presents a comparative analysis of Monte Carlo (MC) and quasi-Monte Carlo (QMC) methods in the context of derivative pricing, emphasizing convergence rates and the curse of dimensionality. After a concise overview of traditional…
A combination of variable-temperature neutron scattering, reverse Monte Carlo analysis and direct Monte Carlo simulation is used to characterise the emergence of magnetic order in the metal--organic framework (MOF) Tb(HCOO)$_3$ over the…
We report the first successful application of the {\it ab initio} quantum Monte Carlo (QMC) framework to a phonon dispersion calculation. A full phonon dispersion of diamond is successfully calculated at the variational Monte Carlo (VMC)…
The unusual thermodynamic properties of the Ising antiferromagnet supplemented with a ferromagnetic, mean-field term are outlined. This simple model is inspired by more realistic models of spin-crossover materials. The phase diagram is…
The mechanical properties of metallic nanostructures are governed not only by topology but also by crystal symmetry and face-specific surface physics, which are typically absent from continuum topology optimization. We develop an…
Antiferromagnetic Heisenberg spin chains with various spin values ($S=1/2,1,3/2,2,5/2$) are studied numerically with the quantum Monte Carlo method. Effective spin $S$ chains are realized by ferromagnetically coupling $n=2S$…
We study the efficiency, precision and accuracy of all-electron variational and diffusion quantum Monte Carlo calculations using Slater basis sets. Starting from wave functions generated by Hartree-Fock and density functional theory, we…