Theory and application of explicitly correlated Gaussians
The variational method complemented with the use of explicitly correlated Gaussian basis
functions is one of the most powerful approaches currently used for calculating the …
functions is one of the most powerful approaches currently used for calculating the …
Quantum Monte Carlo and related approaches
As the name implies, Monte Carlo (MC) methods employ random numbers to solve
problems. The range of problems that may be treated by MC is substantial; these include …
problems. The range of problems that may be treated by MC is substantial; these include …
Benchmark calculations with correlated molecular wave functions. IV. The classical barrier height of the H+H2→H2+H reaction
Using systematic sequences of correlation consistent Gaussian basis sets from double to
sextuple zeta quality, the classical barrier height of the H+ H2 exchange reaction has been …
sextuple zeta quality, the classical barrier height of the H+ H2 exchange reaction has been …
[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 …
Fermion Monte Carlo without fixed nodes: A game of life, death, and annihilation in Slater determinant space
We have developed a new quantum Monte Carlo method for the simulation of correlated
many-electron systems in full configuration-interaction (Slater determinant) spaces. The new …
many-electron systems in full configuration-interaction (Slater determinant) spaces. The new …
A direct relaxation method for calculating eigenfunctions and eigenvalues of the Schrödinger equation on a grid
R Kosloff, H Tal-Ezer - Chemical Physics Letters, 1986 - Elsevier
Eigenfunctions and eigenvalues of the Schrodinger equation are determined by propagating
the Schrodinger equation in imaginary time. The method is based on representing the …
the Schrodinger equation in imaginary time. The method is based on representing the …
Quantum critical points and the sign problem
The “sign problem”(SP) is a fundamental limitation to simulations of strongly correlated
matter. It is often argued that the SP is not intrinsic to the physics of particular Hamiltonians …
matter. It is often argued that the SP is not intrinsic to the physics of particular Hamiltonians …
A diffusion Monte Carlo algorithm with very small time‐step errors
CJ Umrigar, MP Nightingale, KJ Runge - The Journal of chemical …, 1993 - pubs.aip.org
We propose modifications to the simple diffusion Monte Carlo algorithm that greatly reduce
the time‐step error. The improved algorithm has a time‐step error smaller by a factor of 70 to …
the time‐step error. The improved algorithm has a time‐step error smaller by a factor of 70 to …
Alleviation of the fermion-sign problem by optimization of many-body wave functions
We present a simple, robust, and highly efficient method for optimizing all parameters of
many-body wave functions in quantum Monte Carlo calculations, applicable to continuum …
many-body wave functions in quantum Monte Carlo calculations, applicable to continuum …
Fermion nodes
DM Ceperley - Journal of statistical physics, 1991 - Springer
The knowledge of the nodes of the many-fermion wave function would enable exact
calculation of the properties of fermion systems by Monte Carlo methods. It is proved that …
calculation of the properties of fermion systems by Monte Carlo methods. It is proved that …