Related papers: Introduction to the Diffusion Monte Carlo Method
Spin crossover molecules have recently emerged as a family of compounds potentially useful for implementing molecular spintronics devices. The calculations of the electronic properties of such molecules is a formidable theoretical challenge…
A Monte Carlo method based on a density-of-states sampling is proposed for study of arbitrary statistical mechanical ensembles in a continuum. A random walk in the two-dimensional space of particle number and energy is used to estimate the…
A formula is derived that relates the ground-state dispersion of a many-body system with the end-to-end distribution of paths with open boundary conditions in imaginary time. The formula does not involve the energy estimator. It allows…
Diffusion of ions through a fluctuating polymeric host is studied both by Monte Carlo simulation of the complete system dynamics and by dynamic bond percolation (DBP) theory. Comparison of both methods suggests a multiscale-like approach…
With our recently proposed effective Hamiltonian via Monte Carlo, we are able to compute low energy physics of quantum systems. The advantage is that we can obtain not only the spectrum of ground and excited states, but also wave functions.…
We explore correlated electron states in harmonically confined few-electron quantum dots in an external magnetic field by the path-integral Monte Carlo method for a wide range of the field and the Coulomb interaction strength. Using the…
We develop a hybrid Monte Carlo method to efficiently compute the physical observables from the samplings of the Laughlin and the Moore-Read wave functions of fractional quantum Hall (FQH) systems. With the advancements in methodology,…
We employ machine learning techniques to provide accurate variational wavefunctions for matrix quantum mechanics, with multiple bosonic and fermionic matrices. Variational quantum Monte Carlo is implemented with deep generative flows to…
We propose a method of simulation that is based on the averaging of formal solutions of the transfer equation by taking the integral by the Monte Carlo method. This method is used to compute two models, which correspond to the limiting…
We propose an efficient numerical method, which combines the advantages of recently developed tensor-network based methods and standard trial wave functions, to study the ground state properties of quantum many-body systems. In this…
We present results of Diffusion Monte Carlo calculations for a system of solid ortho-D_2 at different densities, for pressure ranging from 0 up to 350MPa. We compare the equation of state obtained using two of the most used effective…
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…
We present two Diffusion Monte Carlo (DMC) algorithms for systems of ultracold quantum gases featuring synthetic spin-orbit interactions. The first one is a discrete spin generalization of the T- moves spin-orbit DMC, which provides an…
Ground state properties of the Hubbard model on a two-dimensional square lattice are studied by the auxiliary-field quantum Monte Carlo method. Accurate results for energy, double occupancy, effective hopping, magnetization, and momentum…
Quantum computers have a potential for solving quantum chemistry problems with higher accuracy than classical computers. Quantum computing quantum Monte Carlo (QC-QMC) is a QMC with a trial state prepared in quantum circuit, which is…
Monte Carlo simulation is used to study the dynamical crossover from single file diffusion to normal diffusion in fluids confined to narrow channels. We show that the long time diffusion coefficients for a series of systems involving hard…
An efficient Path Integral Monte Carlo procedure is proposed to simulate the behavior of quantum many-body dissipative systems described within the framework of the influence functional. Thermodynamic observables are obtained by Monte Carlo…
We report all-electron and pseudopotential calculations of the ground-stateenergies of the neutral Ne atom and the Ne+ ion using the variational and diffusion quantum Monte Carlo (DMC) methods. We investigate different levels of…
A Monte Carlo method for quantum spin systems is formulated in the basis of valence bond (singlet pair) states. The non-orthogonality of this basis allows for an efficient importance-sampled projection of the ground state out of an…
This paper develops and analyzes an efficient numerical method for solving elliptic partial differential equations, where the diffusion coefficients are random perturbations of deterministic diffusion coefficients. The method is based upon…