Quantum Monte Carlo simulations of solids
This article describes the variational and fixed-node diffusion quantum Monte Carlo methods
and how they may be used to calculate the properties of many-electron systems. These …
and how they may be used to calculate the properties of many-electron systems. These …
Continuum variational and diffusion quantum Monte Carlo calculations
RJ Needs, MD Towler, ND Drummond… - Journal of Physics …, 2009 - iopscience.iop.org
This topical review describes the methodology of continuum variational and diffusion
quantum Monte Carlo calculations. These stochastic methods are based on many-body …
quantum Monte Carlo calculations. These stochastic methods are based on many-body …
The first-principles phase diagram of monolayer nanoconfined water
Water in nanoscale cavities is ubiquitous and of central importance to everyday phenomena
in geology and biology. However, the properties of nanoscale water can be substantially …
in geology and biology. However, the properties of nanoscale water can be substantially …
[BOOK][B] Monte Carlo Methods In Ab Initio Quantum Chemistry
BL Hammond, WA Lester Jr, PJ Reynolds - 1994 - World Scientific
The following sections are included: Random Numbers and Statistical Analysis Probability
density and distribution functions Characterization of probability density functions Functions …
density and distribution functions Characterization of probability density functions Functions …
QMCPACK: an open source ab initio quantum Monte Carlo package for the electronic structure of atoms, molecules and solids
QMCPACK is an open source quantum Monte Carlo package for ab initio electronic
structure calculations. It supports calculations of metallic and insulating solids, molecules …
structure calculations. It supports calculations of metallic and insulating solids, molecules …
Interactions between large molecules pose a puzzle for reference quantum mechanical methods
Quantum-mechanical methods are used for understanding molecular interactions
throughout the natural sciences. Quantum diffusion Monte Carlo (DMC) and coupled cluster …
throughout the natural sciences. Quantum diffusion Monte Carlo (DMC) and coupled cluster …
Quantum Monte Carlo calculation of the binding energy of bilayer graphene
We report diffusion quantum Monte Carlo calculations of the interlayer binding energy of
bilayer graphene. We find the binding energies of the AA-and AB-stacked structures at the …
bilayer graphene. We find the binding energies of the AA-and AB-stacked structures at the …
Quantum Monte Carlo method using phase-free random walks with Slater determinants
S Zhang, H Krakauer - Physical review letters, 2003 - APS
We develop a quantum Monte Carlo method for many fermions using random walks in the
space of Slater determinants. An approximate approach is formulated with a trial wave …
space of Slater determinants. An approximate approach is formulated with a trial wave …
Jastrow correlation factor for atoms, molecules, and solids
ND Drummond, MD Towler, RJ Needs - Physical Review B—Condensed …, 2004 - APS
A form of Jastrow factor is introduced for use in quantum Monte Carlo simulations of finite
and periodic systems. Test data are presented for atoms, molecules, and solids, including …
and periodic systems. Test data are presented for atoms, molecules, and solids, including …
Energy-consistent pseudopotentials for quantum Monte Carlo calculations
M Burkatzki, C Filippi, M Dolg - The Journal of chemical physics, 2007 - pubs.aip.org
The authors present scalar-relativistic energy-consistent Hartree-Fock pseudopotentials for
the main-group elements. The pseudopotentials do not exhibit a singularity at the nucleus …
the main-group elements. The pseudopotentials do not exhibit a singularity at the nucleus …