arXiv subjects

D. M. Ceperley

Publications and source records attributed to D. M. Ceperley.

46 records · Page 3Linked to original sources

arXiv2000

Single and Paired Point Defects in a 2D Wigner Crystal

Using the path-integral Monte Carlo method, we calculate the energy to form single and pair vacancies and interstitials in a two-dimensional Wigner crystal of electrons. We confirm that the lowest-lying energy defects of a 2D electron Wigner crystal are interstitials, with a creation energy roughly 2/3 that of a vacancy. The formation energy of the defects goes to zero near melting, suggesting that point defects might mediate the melting process. In addition, we find that the interaction between defects is strongly attractive, so that most defects will exist as bound pairs.

cond-mat↗

arXiv2000

Path Integral Monte Carlo Calculation of the Deuterium Hugoniot

Restricted path integral Monte Carlo simulations have been used to calculate the equilibrium properties of deuterium for two densities: 0.674 and 0.838 gcm^-3 (rs = 2.00 and 1.86) in the temperature range of 10000 < T < 1000000 K. Using the calculated internal energies and pressures we estimate the shock hugoniot and compare with recent Laser shock wave experiments. We study finite size effects and the dependence on the time step of the path integral. Further, we compare the results obtained with a free particle nodal restriction with those from a self-consistent variational principle, which includes interactions and bound states.

physics.plasm-ph↗

arXiv1999

Path integral Monte Carlo simulation of helium at negative pressures

Path integral Monte Carlo (PIMC) simulations of liquid helium at negative pressure have been carried out for a temperature range from the critical temperature to below the superfluid transition. We have calculated the temperature dependence of the spinodal line as well as the pressure dependence of the isothermal sound velocity in the region of the spinodal. We discuss the slope of the superfluid transition line and the shape of the dispersion curve at negative pressures.

cond-mat↗

arXiv1999

The Debye-Waller Factor in solid 3He and 4He

The Debye-Waller factor and the mean-squared displacement from lattice sites for solid 3He and 4He were calculated with Path Integral Monte Carlo at temperatures between 5 K and 35 K, and densities between 38 nm^(-3) and 67 nm^(-3). It was found that the mean-squared displacement exhibits finite-size scaling consistent with a crossover between the quantum and classical limits of N^(-2/3) and N^(-1/3), respectively. The temperature dependence appears to be T^3, different than expected from harmonic theory. An anisotropic k^4 term was also observed in the Debye-Waller factor, indicating the presence of non-Gaussian corrections to the density distribution around lattice sites. Our results, extrapolated to the thermodynamic limit, agree well with recent values from scattering experiments.

cond-mat↗

arXiv1999

Path Integral Monte Carlo Simulations for Fermion Systems: Pairing in the Electron-Hole Plasma

We review the path integral method wherein quantum systems are mapped with Feynman's path integrals onto a classical system of "ring-polymers" and then simulated with the Monte Carlo technique. Bose or Fermi statistics correspond to possible "cross-linking" of polymers. As proposed by Feynman, superfluidity and Bose condensation result from macroscopic exchange of bosons. To map fermions onto a positive probability distribution, one must restrict the paths to lie in regions where the fermion density matrix is positive. We discuss a recent application to the two-component electron-hole plasma. At low temperature excitons and bi-excitons form. We have used nodal surfaces incorporating paired fermions and see evidence of a Bose condensation in the energy, specific heat and superfluid density. In the restricted path integral picture, pairing appears as intertwined electron-hole paths. Bose condensation occurs when these intertwined paths wind around the periodic boundaries.

cond-mat↗

arXiv1999

The Penalty Method for Random Walks with Uncertain Energies

We generalize the Metropolis et al. random walk algorithm to the situation where the energy is noisy and can only be estimated. Two possible applications are for long range potentials and for mixed quantum-classical simulations. If the noise is normally distributed we are able to modify the acceptance probability by applying a penalty to the energy difference and thereby achieve exact sampling even with very strong noise. When one has to estimate the variance we have an approximate formula, good in the limit of large number of independent estimates. We argue that the penalty method is nearly optimal. We also adapt an existing method by Kennedy and Kuti and compare to the penalty method on a one dimensional double well.

physics.comp-ph↗

arXiv1998

The Path Integral Monte Carlo Calculation of Electronic Forces

We describe a method to evaluate electronic forces by Path Integral Monte Carlo (PIMC). Electronic correlations, as well as thermal effects, are included naturally in this method. For fermions, a restricted approach is used to avoid the ``sign'' problem. The PIMC force estimator is local and has a finite variance. We applied this method to determine the bond length of H$_2$ and the chemical reaction barrier of H+H$_2\longrightarrow $H$_2$+H. At low temperature, good agreement is obtained with ground state calculations. We studied the proton-proton interaction in an electron gas as a simple model for hydrogen impurities in metals. We calculated the force between the two protons at two electronic densities corresponding to Na ($r_s=3.93$) and Al ($r_s=2.07$) using a supercell with 38 electrons. The result is compared to previous calculations. We also studied the effect of temperature on the proton-proton interaction. At very high temperature, our result agrees with the Debye screening of electrons. As temperature decreases, the Debye theory fails both because of the strong degeneracy of electrons and most importantly, the formation of electronic bound states around the protons.

cond-mat↗

arXiv1998

Effects of Backflow Correlation in the Three-Dimensional Electron Gas: Quantum Monte Carlo Study

The correlation energy of the homogeneous three-dimensional interacting electron gas is calculated using the variational and fixed-node diffusion Monte Carlo methods, with trial functions that include backflow and three-body correlations. In the high density regime the effects of backflow dominate over those due to three-body correlations, but the relative importance of the latter increases as the density decreases. Since the backflow correlations vary the nodes of the trial function, this leads to improved energies in the fixed-node diffusion Monte Carlo calculations. The effects are comparable to those found for the two-dimensional electron gas, leading to much improved variational energies and fixed-node diffusion energies equal to the release-node energies of Ceperley and Alder within statistical and systematic errors.

cond-mat.str-el↗

arXiv1996

Molecular Dissociation in Hot, Dense Hydrogen

We present a path-integral Monte Carlo study of dissociation in dense hydrogen ($1.75 \leq r_s \leq 2.2$, with $r_s$ the Wigner sphere radius). As temperature is lowered from $10^5$ to 5000 K, a molecular hydrogen gas forms spontaneously from a neutral system of protons and electrons. At high density, $r_s < 2.0$, thermally activated dissociation is accompanied by decreasing pressure, signaling the presence of a first order transition and critical point. The decrease in electron kinetic energy during dissociation is responsible for the pressure decrease and transition. At lower density the phase transition disappears.

cond-mat↗

arXiv1994

Proof for an upper bound in fixed-node Monte Carlo for lattice fermions

We justify a recently proposed prescription for performing Green Function Monte Carlo calculations on systems of lattice fermions, by which one is able to avoid the sign problem. We generalize the prescription such that it can also be used for problems with hopping terms of different signs. We prove that the effective Hamiltonian, used in this method, leads to an upper bound for the ground-state energy of the real Hamiltonian, and we illustrate the effectiveness of the method on small systems.

cond-mat↗