相关论文: Introduction to the Diffusion Monte Carlo Method
The auxiliary field diffusion Monte Carlo method uses imaginary-time projection techniques to accurately solve the ground-state wave function of atomic nuclei and infinite nuclear matter. In this work, we present a novel representation of…
We describe in detail a simple and efficient Green Function Monte Carlo technique for computing both the ground state energy and the ground state properties by the ``forward walking'' scheme. The simplicity of our reconfiguration process,…
We have determined the ground-state energies of para-H$_2$ clusters at zero temperature using the diffusion Monte Carlo method. The liquid or solid character of each cluster is investigated by restricting the phase through the use of proper…
In this study we present an optimization method based on the quantum Monte Carlo diagonalization for many-fermion systems. Using the Hubbard-Stratonovich transformation, employed to decompose the interactions in terms of auxiliary fields,…
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…
This is a short review of Monte Carlo methods for approximating filter distributions in state space models. The basic algorithm and different strategies to reduce imbalance of the weights are discussed. Finally, methods for more difficult…
We develop a projective quantum Monte Carlo algorithm of the Hirsch-Fye type for obtaining ground state properties of the Anderson impurity model. This method is employed to solve the self-consistency equations of dynamical mean field…
The sampling of the configuration space in diffusion Monte Carlo (DMC) is done using walkers moving randomly. In a previous work on the Hubbard model [\href{https://doi.org/10.1103/PhysRevB.60.2299}{Assaraf et al.~Phys.~Rev.~B \textbf{60},…
It is exponentially hard to simulate quantum systems by classical algorithms, while quantum computer could in principle solve this problem polynomially. We demonstrate such an quantum-simulation algorithm on our NMR system to simulate an…
We briefly review the principles, mathematical bases, numerical shortcuts and applications of fast random walk (FRW) algorithms. This Monte Carlo technique allows one to simulate individual trajectories of diffusing particles in order to…
Since its first description fifty years ago, the Metropolis Monte Carlo method has been used in a variety of different ways for the simulation of continuum quantum many-body systems. This paper will consider some of the generalizations of…
Computer simulation plays a central role in modern day materials science. The utility of a given computational approach depends largely on the balance it provides between accuracy and computational cost. Molecular crystals are a class of…
In these lectures we provide a short introduction to the Monte Carlo integration method and its applications. We show how the origin of ultraviolet divergences if Field Theories is in the undefined formal product of distributions and how…
Diffusion Monte Carlo is one of the most accurate scalable many-body methods for solid state systems. However, to date, spin-orbit interactions have not been incorporated into these calcualtions at a first-principles level; only having been…
Sequential Monte Carlo methods, also known as particle methods, are a popular set of techniques for approximating high-dimensional probability distributions and their normalizing constants. These methods have found numerous applications in…
We propose a novel algorithm for calculating the ground-state energy of quantum many-body systems by combining auxiliary-field quantum Monte Carlo (AFQMC) with tensor-train sketching. In AFQMC, a good trial wavefunction to guide the random…
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…
The article is devoted to numerical studies of atomic (metal) hydrogen with Path Integral Monte Carlo (PIMC) technique. The research is focused on the range of temperatures and densities where quantum statistics effects are crucial for…
Density functional theory (DFT) is widely used in surface science, but gives poor accuracy for oxide surface processes, while high-level quantum chemistry methods are hard to apply without losing basis-set quality. We argue that quantum…
An intrinsic measure of the quality of a variational wave function is given by its overlap with the ground state of the system. We derive a general formula to compute this overlap when quantum dynamics in imaginary time is accessible. The…