Related papers: Jastrow correlation factor for atoms, molecules, a…
Quantum Monte Carlo methods are used to calculate various ground state properties of charged bosons in two dimensions, throughout the whole density range where the fluid phase is stable. Wigner crystallization is predicted at $r_s\simeq…
Wave-function Monte Carlo methods are an important tool for simulating quantum systems, but the standard method cannot be used to simulate decoherence in continuously measured systems. Here we present a new Monte Carlo method for such…
The quantum Monte Carlo methods represent a powerful and broadly applicable computational tool for finding very accurate solutions of the stationary Schroedinger equation for atoms, molecules, solids and a variety of model systems. The…
A quantum Monte Carlo method is presented for determining multi-determinantal Jastrow-Slater wave functions for which the energy is stationary with respect to the simultaneous optimization of orbitals and configuration interaction…
We show that a simple correlated wave function, obtained by applying a Jastrow correlation term to an Antisymmetrized Geminal Power (AGP), based upon singlet pairs between electrons, is particularly suited for describing the electronic…
We present an analysis of positron lifetimes in solids with unprecedented depth. Instead of modeling correlation effects with density functionals, we study positron-electron wave functions with long-range correlations included. This gives…
The quantum mechanical problem of three identical particles, moving in a plane and interacting pairwise via a spring potential, is solved exactly in the presence of a magnetic field. Calculations of the pair--correlation function, mean…
A simple Monte Carlo procedure is described for simulating the multiple scattering and absorption of electrons with the incident energy in the range 1-50 keV moving through a slab of uniformly distributed material of given atomic number,…
A method for computing the thermopower in interacting systems is proposed. This approach, which relies on Monte Carlo simulations, is illustrated first for a diatomic chain of hard-point elastically colliding particles and then in the case…
Particle filters provide Monte Carlo approximations of intractable quantities such as point-wise evaluations of the likelihood in state space models. In many scenarios, the interest lies in the comparison of these quantities as some…
We use quantum Monte Carlo methods in the framework of the interacting nuclear shell model to calculate the statistical properties of nuclei at finite temperature and/or excitation energies. With this approach we can carry out realistic…
Computation of ionic forces using quantum Monte Carlo methods has long been a challenge. We introduce a simple procedure, based on known properties of physical electronic densities, to make the variance of the Hellmann-Feynman estimator…
We introduce a general Monte Carlo scheme for achieving atomistic simulations with monoelectronic Hamiltonians including the thermalization of both nuclear and electronic degrees of freedom. The kinetic Monte Carlo algorithm is used to…
We employ quantum Monte Carlo to obtain chemically accurate vertical and adiabatic excitation energies, and equilibrium excited-state structures for the small, yet challenging, formaldehyde and thioformaldehyde molecules. A key ingredient…
We study a system of interacting electrons on a one-dimensional quantum ring using exact diagonalization and the variational quantum Monte Carlo method. We examine the accuracy of the Slater-Jastrow -type many-body wave function and compare…
The bootstrap is a technique recently developed to get energy eigenvalues of bound states and correlation functions. There are three crucial steps - recursive equations, positivity constraints, search space. We calculate recursive equations…
Molecular crystals play a central role in a wide range of scientific fields, including pharmaceuticals and organic semiconductor devices. However, they are challenging systems to model accurately with computational approaches because of a…
We show a practical application of an well-known nonequilibrium relation, the Jarzynski equality, in quantum computation. Its implementation may open a way to solve combinatorial optimization problems, minimization of a real single-valued…
Several properties of trapped hard sphere bosons are evaluated using variational Monte Carlo techniques. A trial wave function composed of a renormalized single particle Gaussian and a hard sphere Jastrow function for pair correlations is…
We present a comparison between a number of recently introduced low-memory wave function optimization methods for variational Monte Carlo in which we find that first and second derivative methods possess strongly complementary relative…