Related papers: An Efficient Monte-Carlo Method for Calculating Fr…
Density matrix quantum Monte Carlo (DMQMC) is used to sample exact-on-average $N$-body density matrices for uniform electron gas systems of up to 10$^{124}$ matrix elements via a stochastic solution of the Bloch equation. The results of…
We demonstrate the application of artificial neural network (ANN) models to reverse Monte Carlo based thermodynamic calculations. Adsorption isotherms are generated for 2D square and triangular lattices. These lattices are considered…
To address the magnetization dynamics in ferromagnetic materials described by the Landau-Lifshitz-Gilbert equation under large damping parameters, a third-order accurate numerical scheme is developed by building upon a second-order method…
We have substantially extended the high-temperature and low-magnetic-field (and the related low-temperature and high-magnetic-field) bivariate expansions of the free energy for the conventional three-dimensional Ising model and for a…
We implement a Wang-Landau sampling technique in quantum Monte Carlo (QMC) for the purpose of calculating the Renyi entanglement entropies and associated mutual information. The algorithm converges an estimate for an analogue to the density…
We derive a non-empirical, orbital-free density functional for the total energy of interacting electrons in two dimensions. The functional consists of a local formula for the interaction energy, where we follow the lines introduced by Parr…
Free energy sampling methods allow studying the full dynamics of activated processes. Unfortunately, the affordable accuracy of the potential describing the energy and forces of the system is usually rather low. Here we introduce a new…
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…
We present a novel approach to calculate the effective exchange interaction parameters based on the realistic electronic structure of correlated magnetic crystals in local approach with the frequency dependent self energy. The analog of…
Monte Carlo simulation using a combination of Wang Landau (WL) and Transition Matrix (TM) Monte Carlo algorithms to simulate two lattice spin models with continuous energy is described. One of the models, the one dimensional Lebwohl-Lasher…
We formulate a low-energy theory for the magnetic interactions between electrons in the multi-band Hubbard model under non-equilibrium conditions determined by an external time-dependent electric field which simulates laser-induced spin…
This article describes nonequilibrium techniques for the calculation of free energies of solids using molecular dynamics (MD) simulations. These methods provide an alternative to standard equilibrium thermodynamic integration methods and…
We use an efficient method that eases the daunting task of simulating dynamics in spin systems with long-range interaction. Our Monte Carlo simulations of the long-range Ising model for the nonequilibrium phase ordering dynamics in two…
We present results of the Monte-Carlo simulations for scaling of the free energy in dimers on the hexagonal lattice. The traditional Markov-chain Metropolis algorithm and more novel non-Markov Wang-Landau algorithm are applied. We compare…
Proposed here is a dynamic Monte-Carlo algorithm that is efficient in simulating dense systems of long flexible chain molecules. It expands on the configurational-bias Monte-Carlo method through the simultaneous generation of a large set of…
We use a Jastrow-Slater wave function with an elliptical Fermi sea to describe the nematic state of the two-dimensional electron gas in a magnetic field and the Monte Carlo method to calculate a variational energy upper bound. These energy…
A simple, efficient, and accurate method is proposed to map multi-dimensional free energy landscapes. The method combines the temperature-accelerated molecular dynamics (TAMD) proposed in [Maragliano & Vanden-Eijnden, Chem. Phys. Lett. 426,…
We investigate the momentum-resolved spin and charge susceptibilities, as well as the chemical potential and double occupancy in the two-dimensional Hubbard model as functions of doping, temperature and interaction strength. Through these…
We translate the problem of calculating the entropy of a set of binary configurations/signals into a sequence of supervised classification tasks. Subsequently, one can use virtually any machine learning classification algorithm for…
This paper introduces a method for computing the Helmholtz free energy using the flow matching technique. Unlike previous work that utilized flow-based models for variational free energy calculations, this method provides bounds for free…