相关论文: A diffusion Monte Carlo study of small para-Hydrog…
The many-body diffusion quantum Monte Carlo (DMC) method with twist-averaged boundary conditions is used to calculate the ground-state equation of state and the energetics of point defects in fcc aluminum using supercells up to 1331 atoms.…
Adsorption of para-Hydrogen on the outer surface of a single fullerene is studied theoretically, by means of ground state Quantum Monte Carlo simulations. We compute energetics and radial density profiles of para-Hydrogen for various…
We present Monte Carlo estimates for site and bond percolation thresholds in simple hypercubic lattices with 4 to 13 dimensions. For d<6 they are preliminary, for d >= 6 they are between 20 to 10^4 times more precise than the best previous…
The diffusion Monte Carlo technique is used to calculate and analyze the excitation spectrum of a single 3He atom bound to a cluster with N 4He atoms, with the aim of establishing the most adequate filling ordering of single-fermion orbits…
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…
The internal energy of high-density hydrogen plasmas in the temperature range $T = 10,000 ... 50,000 K$ is calculated by two different analytical approximation schemes (method of effective ion-ion interaction potential - EIIP and Pad\'e…
The possibility that disorder may stabilize a superfluid phase of para-hydrogen in two dimensions is investigated theoretically by means of Quantum Monte Carlo simulations. We model disorder using a random distribution of scatterers, and…
We have used diffusion Monte Carlo (DMC) simulations to calculate the energy barrier for H$_2$ dissociation on the Mg(0001) surface. The calculations employ pseudopotentials and systematically improvable B-spline basis sets to expand the…
We present a detailed study of the energetics of water clusters (H$_2$O)$_n$ with $n \le 6$, comparing diffusion Monte Carlo (DMC) and approximate density functional theory (DFT) with well converged coupled-cluster benchmarks. We use the…
By the Wolff's cluster Monte Carlo simulations and numerical minimization within a mean field approach, we study the low temperature phase diagram of water, adopting a cell model that reproduces the known properties of water in its fluid…
Identifying the atomic structure and properties of solid hydrogen under high pressures is a long-standing problem of high-pressure physics with far-reaching significance in planetary and materials science. Determining the…
We present a new and general Monte Carlo iteration method for generalized ensembles. It consists of two elements: (1) a simple algorithm to distinguish between distributions arising from respectively equilibrium- and non-equilibrium…
In this paper the Diffusion Monte Carlo (DMC) method is applied to the confined hydrogen atom with different confinement geometries. This approach is validated using the much studied spherical and cylindrical confinements and then applied…
We computed ground-state energies of calcium isotopes from 42Ca to 48Ca by means of the Auxiliary Field Diffusion Monte Carlo (AFDMC) method. Calculations were performed by replacing the 40Ca core with a mean-field self consistent potential…
The diffusion Monte Carlo technique is used to calculate and analyze the excitation spectrum of $^3$He atoms bound to a cluster of $^4$He atoms, by using a previously determined optimum filling of single-fermion orbits with well defined…
This work expands recent investigations in the field of spin-polarized tritium (T$\downarrow$) clusters . We report the results for the ground state energy and structural properties of large T$\downarrow$ cl usters consisting of up to 320…
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…
The computational cost of a Monte Carlo algorithm can only be meaningfully discussed when taking into account the magnitude of the resulting statistical error. Aiming for a fixed error per particle, we study the scaling behavior of the…
Application of diffusion Monte Carlo algorithm in three-body systems is studied. We develop a program and use it to calculate the property of various three-body systems. Regular Coulomb systems such as atoms, molecules and ions are…
In order to find the equilibrium geometries of molecules and solids and to perform ab initio molecular dynamics, it is necessary to calculate the forces on the nuclei. We present a correlated sampling method to efficiently calculate…