Publications (11)
Electronic Energy Functionals: Levy-Lieb principle within the Ground State Path Integral Quantum Monte Carlo
Luigi Delle Site, Luca M. Ghiringhelli, David Ceperley
We propose a theoretical/computational protocol based on the use of the Ground State (GS) Path Integral (PI) Quantum Monte Carlo (QMC) for the calculation of the kinetic and Coulom…
First principles simulations of dense hydrogen
Michael Bonitz, Jan Vorberger, Mandy Bethkenhagen +24
Accurate knowledge of the properties of hydrogen at high compression is crucial for astrophysics (e.g. planetary and stellar interiors, brown dwarfs, atmosphere of compact stars) a…
Characterization of the State of Hydrogen
Burkhard Militzer, William Magro, David Ceperley
Fermionic path integral Monte Carlo simulations have been applied to study the equilibrium properties of the hydrogen and deuterium in the density and temperature range of 1.6 < rs…
How Large are Nonadiabatic Effects in Atomic and Diatomic Systems?
Yubo Yang, Ilkka Kylanpaa, Norm Tubman +3
With recent developments in simulating nonadiabatic systems to high accuracy, it has become possible to determine how much energy is attributed to nuclear quantum effects beyond ze…
The Coupled Electronic-Ionic Monte Carlo Simulation Method
David Ceperley, Mark Dewing, Carlo Pierleoni
Quantum Monte Carlo (QMC) methods such as Variational Monte Carlo, Diffusion Monte Carlo or Path Integral Monte Carlo are the most accurate and general methods for computing total…
Phonons of metallic hydrogen with quantum Monte Carlo
Kevin Ly, David Ceperley
We describe a simple scheme to perform phonon calculations with quantum Monte Carlo (QMC) methods, and demonstrate it on metallic hydrogen. Because of the energy and length scales…
Interpolated wave functions for nonadiabatic simulations with the fixed-node quantum Monte Carlo method
Norm Tubman, Yubo Yang, Sharon Hammes-Schiffer +1
Simulating nonadiabatic effects with many-body wave function approaches is an open field with many challenges. Recent interest has been driven by new algorithmic developments and i…
Metastable Bose-Einstein Condensation in a Strongly Correlated Optical Lattice
David McKay, Ushnish Ray, Stefan Natu +3
We experimentally and theoretically study the peak fraction of a Bose-Einstein condensate loaded into a cubic optical lattice as the lattice potential depth and entropy per particl…
Accurate, efficient and simple forces with Quantum Monte Carlo methods
Simone Chiesa, David Ceperley, Shiwei Zhang
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…
Equation of state of metallic hydrogen from Coupled Electron-Ion Monte Carlo simulations
Miguel A. Morales, Carlo Pierleoni, David Ceperley
We present a study of hydrogen at pressures higher than molecular dissociation using the Coupled Electron-Ion Monte Carlo method. These calculations use the accurate Reptation Quan…
Critical Temperature of Bose-Einstein Condensation of Hard Sphere Gases
Peter Grüter, David Ceperley, Franck Laloë
We determine the critical temperature of a 3-d homogeneous system of hard-sphere Bosons by path-integral Monte Carlo simulations and finite-size scaling. At low densities, we find…