Related papers: Enhanced Twist-Averaging Technique for Magnetic Me…
Many machine learning problems optimize an objective that must be measured with noise. The primary method is a first order stochastic gradient descent using one or more Monte Carlo (MC) samples at each step. There are settings where…
Using the Kohn-Sham (KS) inversion method of Hollins et al. [J. Phys.: Condens. Matter 29, 04LT01 (2017)], we invert densities from variational and diffusion quantum Monte Carlo (QMC) calculations to obtain benchmark QMC-KS potentials for a…
The superior properties of high-entropy multi-functional materials are strongly connected with their atomic heterogeneity through many different local atomic interactions. The detailed element-specific studies on a local scale can provide…
We derive exact, universal, closed-form quantum Monte Carlo estimators for finite-temperature energy susceptibility and fidelity susceptibility, applicable to essentially arbitrary Hamiltonians. Combined with recent advancements in Monte…
Variational and diffusion quantum Monte Carlo (VMC and DMC) methods with Slater-Jastrow-backflow trial wave functions are used to study the spin-polarized three-dimensional uniform electron fluid. We report ground state VMC and DMC energies…
Magnetic orders of non-Heisenberg Tsai-type 1/1 approximant crystals (ACs) in the Au-Ga-Dy system were studied through bulk magnetization, neutron diffraction, and inelastic neutron scattering techniques. The results uncovered noncoplanar,…
This review covers applications of quantum Monte Carlo methods to quantum mechanical problems in the study of electronic and atomic structure, as well as applications to statistical mechanical problems both of static and dynamic nature. The…
Quantum Monte Carlo methods have recently been employed to study properties of nuclei and infinite matter using local chiral effective field theory interactions. In this work, we present a detailed description of the auxiliary field…
A cluster Monte Carlo method for systems of classical spins with purely dipolar couplings is presented. It is tested and applied for finite arrays of perpendicular Ising dipoles on the triangular lattice. This model is a modification with…
The ground-state magnetic phase diagram is calculated within the Hubbard and $s$-$d$ exchange (Kondo) models for square and simple cubic lattices vs. band filling and interaction parameter. The difference of the results owing to the…
We propose a hybrid Monte Carlo (HMC) technique applicable to high-dimensional multivariate normal distributions that effectively samples along chaotic trajectories. The method is predicated on the freedom of choice of the HMC momentum…
We study the magnetic response of mesoscopic metallic isolated networks. We calculate the average and typical magnetizations in the diffusive regime for non-interacting electrons or in the first order Hartree-Fock approximation. These…
We study a ferromagnetic instability in a single-band Hubbard model on the hypercubic lattice away from half filling. Using dynamical mean-field theory with the continuous-time quantum Monte Carlo simulations based on the segment algorithm,…
An archetypical spin-glass metallic alloy, Cu0.83Mn0.17, is studied by means of an ab-initio based approach. First-principles calculations are employed to obtain effective chemical, strain-induced and magnetic exchange interactions, as well…
Phase diagram of a spin-ice type Kondo lattice model, potentially relevant to metallic pyrochlore oxides, is obtained by the Monte Carlo simulation implementing the polynomial expansion technique up to the system size with 2048 sites. We…
Tunnelling measurements on fractional quantum Hall systems are continuing to increase in popularity since they provide a method to probe the non-Fermi liquid behaviour of fractionally charged excitations occupying the edge states of a…
Using the conventional approach of superposing plane waves, it is not possible to create a strictly isotropic turbulent magnetic field structure that obeys all physical constraints, which are (i) equal mean of all magnetic field components;…
Many body trial wave functions are the key ingredient for accurate Quantum Monte Carlo estimates of total electronic energies in many electron systems. In the Coupled Electron-Ion Monte Carlo method, the accuracy of the trial function must…
Magnetic properties of more than twenty Cantor alloy samples of varying composition were investigated over a temperature range of 5 K to 300 K and in fields of up to 70 kOe using magnetometry and muon spin relaxation. Two transitions are…
Simulating properties of quantum materials is one of the most promising applications of quantum computation, both near- and long-term. While real-time dynamics can be straightforwardly implemented, the finite temperature ensemble involves…