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THE GROUND STATE OF THE ELECTRON GAS BY A STOCHASTIC METHOD

- D. Ceperley
- Physics
- 1 May 1980

., • ' % . ^ : K ~* B J£L~i0813_ 4JC-4 J NATIONAL RESOURCE FOR COMPUTATION IN CHEMISTRY^ '• • ' THE 81R0UND STATED 6|/THE ELECTION A - - .A r >'--H .1 ,4- v c ' M \>~ r tAWRfctftE BERKELEY LABORATORY… Expand

Path integrals in the theory of condensed helium

- D. Ceperley
- Physics
- 1 April 1995

One of Feynman`s early applications of path integrals was to superfluid {sup 4}He. He showed that the thermodynamic properties of Bose systems are exactly equivalent to those of a peculiar type of… Expand

The penalty method for random walks with uncertain energies

- D. Ceperley, M. Dewing
- Mathematics, Physics
- 18 December 1998

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… Expand

Evidence for a first-order liquid-liquid transition in high-pressure hydrogen from ab initio simulations

- M. A. Morales, C. Pierleoni, E. Schwegler, D. Ceperley
- Chemistry, Medicine
- Proceedings of the National Academy of Sciences
- 21 June 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… Expand

Fixed-node quantum Monte Carlo for molecules

- P. Reynolds, D. Ceperley, B. Alder, W. Lester
- Chemistry
- 1 December 1982

The ground‐state energies of H2, LiH, Li2, and H2O are calculated by a fixed‐node quantum Monte Carlo method, which is presented in detail. For each molecule, relatively simple trial wave functions… Expand

Ground state of the fermion one-component plasma: A Monte Carlo study in two and three dimensions

- D. Ceperley
- Physics
- 1 October 1978

Nuclear quantum effects and nonlocal exchange-correlation functionals applied to liquid hydrogen at high pressure.

- M. A. Morales, J. M. McMahon, C. Pierleoni, D. Ceperley
- Materials Science, Medicine
- Physical review letters
- 5 February 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… Expand

The Properties of Hydrogen and Helium Under Extreme Conditions

- J. M. McMahon, M. A. Morales, C. Pierleoni, D. Ceperley
- Physics
- 1 December 2011

Hydrogen and helium are the most abundant elements in the Universe. They are also, in principle, the most simple. Nonetheless, they display remarkable properties under extreme conditions of pressure… Expand

QMCPACK: an open source ab initio quantum Monte Carlo package for the electronic structure of atoms, molecules and solids.

- Jeongnim Kim, Andrew T Baczewski, +45 authors Luning Zhao
- Physics, Medicine
- Journal of physics. Condensed matter : an…
- 20 February 2018

QMCPACK is an open source quantum Monte Carlo package for ab initio electronic structure calculations. It supports calculations of metallic and insulating solids, molecules, atoms, and some model… Expand

Monte Carlo simulation of a many-fermion study

- D. Ceperley, G. Chester, M. Kalos
- Physics
- 1 October 1977

The Metropolis Monte Carlo method is used to sample the square of an antisymmetric wave function composed of a product of a Jastrow wave function and a number of Slater determinants. We calculate… Expand

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