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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… (More)

We present the results of fixed-node diffusion Monte Carlo calculations of jellium surfaces for metallic densities. We used a trial wave function of the Slater-Jastrow type, with the long-range part of the two-body term modified to account for the anisotropy of the system. The one-body term is optimized so that the electronic density from variational and… (More)

- Chang-You Lin, Feng-De Zong, David M. Ceperley
- Physical review. E, Statistical, nonlinear, and…
- 2001

We develop and test Quantum Monte Carlo algorithms that use a"twist" or a phase in the wave function for fermions in periodic boundary conditions. For metallic systems, averaging over the twist results in faster convergence to the thermodynamic limit than periodic boundary conditions for properties involving the kinetic energy and has the same computational… (More)

- Miguel A. Morales, Carlo Pierleoni, Eric Schwegler, David M. Ceperley
- Proceedings of the National Academy of Sciences…
- 2010

Using quantum simulation techniques based on either density functional theory or quantum Monte Carlo, we find clear evidence of a first-order transition in liquid hydrogen, between a low conductivity molecular state and a high conductivity atomic state. Using the temperature dependence of the discontinuity in the electronic conductivity, we estimate the… (More)

- E. W. Brown, Bryan K. Clark, Jonathan L. DuBois, David M. Ceperley
- Physical review letters
- 2013

We perform calculations of the 3D finite-temperature homogeneous electron gas in the warm-dense regime (r(s) ≡ (3/4πn)(1/3)a(0)(-1) = 1.0-40.0 and Θ ≡ T/T(F) = 0.0625-8.0) using restricted path-integral Monte Carlo simulations. Precise energies, pair correlation functions, and structure factors are obtained. For all densities, we find a significant… (More)

- Markus Holzmann, David M. Ceperley, Carlo Pierleoni, Ken Esler
- Physical review. E, Statistical, nonlinear, and…
- 2003

We justify and evaluate backflow three-body wave functions for a two-component system of electrons and protons. Based on the generalized Feynman-Kacs formula, many-body perturbation theory, and band structure calculations, we analyze the use and the analytical form of the backflow function from different points of view. The resulting wave functions are used… (More)

- Miguel A. Morales, Jeffrey M. McMahon, Carlo Pierleoni, David M. Ceperley
- Physical review letters
- 2013

Using first-principles molecular dynamics, we study the influence of nuclear quantum effects (NQEs) and nonlocal exchange-correlation density functionals (DFs) near molecular dissociation in liquid hydrogen. NQEs strongly influence intramolecular properties, such as bond stability, and are thus an essential part of the dissociation process. Moreover, by… (More)

c © 2002 by John von Neumann Institute for Computing Permission to make digital or hard copies of portions of this work for personal or classroom use is granted provided that the copies are not made or distributed for profit or commercial advantage and that copies bear this notice and the full citation on the first page. To copy otherwise requires prior… (More)

We investigate the superfluid-insulator transition in the disordered two-dimensional Bose-Hubbard model through quantum Monte Carlo simulations. The Bose-Hubbard model is studied in the presence of site disorder, and the quantum critical point between the Bose glass and superfluid is determined in the grand canonical ensemble at μ/U = 0 (close to ρ = 0.5),… (More)