Related papers: Stable Determinant Monte Carlo Simulations at Larg…
Using quantum Monte Carlo (QMC) simulations we study the ground-state properties of the one-dimensional fermionic Hubbard model in traps with an underlying lattice. Since due to the confining potential the density is space dependent,…
The interplay between quantum and thermal fluctuations can induce rich phenomena at finite temperatures in strongly correlated fermion systems. Here we report a {\it numerically exact} auxiliary-field quantum Monte Carlo (AFQMC) study for…
We present a quantum Monte Carlo (QMC) technique for calculating the exact finite-temperature properties of Bose-Fermi mixtures. The Bose-Fermi Auxiliary-Field Quantum Monte Carlo (BF-AFQMC) algorithm combines two methods, a…
Monte Carlo computer simulations are virtually the only way to analyze the thermodynamic behavior of a system in a precise way. However, the various existing methods exhibit extreme differences in their efficiency, depending on model…
Warm dense matter is one of the most active frontiers in plasma physics due to its relevance for dense astrophysical objects as well as for novel laboratory experiments in which matter is being strongly compressed e.g. by high-power lasers.…
The magnetic properties of dilute magnetic semiconductors (DMS) are calculated from first-principles by mapping the ab initio results on a classical Heisenberg model. It is found that the range of the exchange interaction in (Ga, Mn)N is…
Uncertainty quantification (UQ) in Large Language Models (LLMs) is essential for their safe and reliable deployment, particularly in critical applications where incorrect outputs can have serious consequences. Current UQ methods typically…
A new approach to simulating rotational cooling using a direct simulation Monte Carlo (DSMC) method is described and applied to the rotational cooling of ammonia seeded into a helium supersonic jet. The method makes use of ab initio…
We present a quantum Monte Carlo method capable of sampling the full density matrix of a many-particle system at finite temperature. This allows arbitrary reduced density matrix elements and expectation values of complicated non-local…
We combine ab initio path integral Monte Carlo (PIMC) simulations with fixed ion configurations from density functional theory molecular dynamics (DFT-MD) simulations to solve the electronic problem for hydrogen under warm dense matter…
Lattice simulations are an important class of problems in crystalline solids, surface science, alloys, adsorption, absorption, separation, catalysis, to name a few. We describe a fast computational method for performing lattice…
A Quantum Monte Carlo calculation of dynamical spin susceptibility in the half-filled 2D Hubbard model is presented for temperature $T=0.2t$ and an intermediate on-site repulsion $U=4t$. Using the singular value decomposition technique we…
Quantum simulations are a powerful tool for exploring strongly correlated many-body phenomena. Yet, their reach is limited by the fermion sign problem, which causes configuration weights to become negative, compromising statistical…
Here, a dynamical Monte-Carlo (DMC) method is used to study temperature-dependent dynamical magnetization of famous Mn2Ni system as typical example of single-chain magnets with strong magnetic anisotropy. Simulated magnetization curves are…
Many-electron problems pose some of the greatest challenges in computational science, with important applications across many fields of modern science. Fermionic quantum Monte Carlo (QMC) methods are among the most powerful approaches to…
We present numerically exact continuous-time Quantum Monte Carlo algorithm for fermions with a general non-local in space-time interaction. The new determinantal grand-canonical scheme is based on a stochastic series expansion for the…
In this note we study the numerical stability problem that may take place when calculating the cumulative distribution function of the {\it Hypoexponential} random variable. This computation is extensively used during the execution of Monte…
We suggest and implement a new Monte Carlo strategy for correlated models involving fermions strongly coupled to classical degrees of freedom, with accurate handling of quenched disorder as well. Current methods iteratively diagonalise the…
A new method for the stabilization of the sign problem in the Green Function Monte Carlo technique is proposed. The method is devised for real lattice Hamiltonians and is based on an iterative ''stochastic reconfiguration'' scheme which…
A scheme for separating the high- and low-frequency molecular dynamics modes in Hybrid Monte Carlo (HMC) simulations of gauge theories with dynamical fermions is presented. The algorithm is tested in the Schwinger model with Wilson…