Related papers: Efficient Monte Carlo Calculations of the One-Body…
The real-space variation quantum Monte Carlo (VMC) and diffusion quantum Monte Carlo (DMC) are used to calculate the quasiparticle energy bands and the quasiparticle effective mass of the paramagnetic and ferromagnetic two-dimensional…
Two first-principles simulation techniques, path integral Monte Carlo (PIMC) and density functional molecular dynamics (DFT-MD), are applied to study hot, dense helium in the density-temperature range of 0.387 - 5.35 g/cc and 500 K -…
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 present an efficient Monte Carlo algorithm for determining the density of states which is based on the statistics of transition probabilities between states. By measuring the infinite temperature transition probabilities--that is, the…
Variational Monte Carlo and Green's function Monte Carlo are powerful tools for calculations of properties of light nuclei using realistic two-nucleon and three-nucleon potentials. Recently the GFMC method has been extended to multiple…
We consider density estimators based on the nearest neighbors method applied to discrete point distibutions in spaces of arbitrary dimensionality. If the density is constant, the volume of a hypersphere centered at a random location is…
We introduce a particle-number reprojection method in the shell model Monte Carlo that enables the calculation of observables for a series of nuclei using a Monte Carlo sampling for a single nucleus. The method is used to calculate nuclear…
We study lithium systems over a range of number of atoms, e.g., atomic anion, dimer, metallic cluster, and body-centered cubic crystal by the diffusion Monte Carlo method. The calculations include both core and valence electrons in order to…
A statistical method is derived for the calculation of thermodynamic properties of many-body systems at low temperatures. This method is based on the self-healing diffusion Monte Carlo method for complex functions [F. A. Reboredo J. Chem.…
Representations of atomic orbitals based on Monte-Carlo (MC) approaches are not always correct when using various sets of orthogonal coordinates other than Cartesian coordinates. The analysis proposed here gives elements for a proper use of…
Calculating one-body density profiles in equilibrium via particle-based simulation methods involves counting of events of particle occurrences at (histogram-resolved) space points. Here we investigate an alternative method based on a…
The shell model Monte Carlo (SMMC) method enables calculations in model spaces that are many orders of magnitude larger than those that can be treated by conventional methods, and is particularly suitable for the calculation of level…
We have used the variational and diffusion quantum Monte Carlo methods to calculate the energy, pair correlation function, static structure factor, and momentum density of the ground state of the two-dimensional homogeneous electron gas. We…
Equipping the probability space with a local Dirichlet form with square field operator \Gamma and generator A allows to improve Monte Carlo simulations of expectations and densities as soon as we are able to simulate a random variable X…
We present a numerical method and computer code to calculate the radiative transfer and excitation of molecular lines. Formulating the Monte Carlo method from the viewpoint of cells rather than photons allows us to separate local and…
We construct improved quantum Monte Carlo estimators for the spherically- and system-averaged electron pair density (i.e. the probability density of finding two electrons separated by a relative distance u), also known as the…
In this paper, we solve quantum many-body problem by propagating ensembles of trajectories and guiding waves in physical space. We introduce the 'effective potential' correction within the recently proposed time-dependent quantum Monte…
For a wide class of applications of the Monte Carlo method, we describe a general sampling methodology that is guaranteed to converge to a specified equilibrium distribution function. The method is distinct from that of Metropolis in that…
A Monte Carlo method is presented to evaluate quantum states with many particles moving in the continuum. The scattering state is generated at each time by a Monte Carlo random sampling algorithm. The same calculation are repeated until the…
While the shell model Monte Carlo approach has been successful in the microscopic calculation of nuclear state densities, it has been difficult to calculate accurately state densities of odd-even heavy nuclei. This is because the projection…