منابع مشابه
Bilinear diffusion quantum Monte Carlo methods.
The standard method of quantum Monte Carlo for the solution of the Schrödinger equation in configuration space can be described quite generally as devising a random walk that generates-at least asymptotically-populations of random walkers whose probability density is proportional to the wave function of the system being studied. While, in principle, the energy eigenvalue of the Hamiltonian can ...
متن کاملContinuum variational and diffusion quantum Monte Carlo calculations.
This topical review describes the methodology of continuum variational and diffusion quantum Monte Carlo calculations. These stochastic methods are based on many-body wavefunctions and are capable of achieving very high accuracy. The algorithms are intrinsically parallel and well suited to implementation on petascale computers, and the computational cost scales as a polynomial in the number of ...
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We report diffusion quantum Monte Carlo calculations of three-dimensional Wigner crystals in the density range rs5100–150. We have tested different types of orbital for use in the approximate wave functions but none improve upon the simple Gaussian form. The Gaussian exponents are optimized by directly minimizing the diffusion quantum Monte Carlo energy. We have carefully investigated and sough...
متن کاملNodal Pulay terms for accurate diffusion quantum Monte Carlo forces
The diffusion quantum Monte Carlo DMC method is the most accurate approach available for calculating the total energies of solids and large molecules.1 Energy gradients are also of great significance in quantum mechanical calculations, because they give the forces on atoms which may be used to relax structures and perform molecular dynamics simulations. Progress in such calculations using DMC m...
متن کاملElectron emission from diamondoids: a diffusion quantum Monte Carlo study.
We present density-functional theory (DFT) and quantum Monte Carlo (QMC) calculations designed to resolve experimental and theoretical controversies over the optical properties of H-terminated C nanoparticles (diamondoids). The QMC results follow the trends of well-converged plane-wave DFT calculations for the size dependence of the optical gap, but they predict gaps that are 1-2 eV higher. The...
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ژورنال
عنوان ژورنال: Computers in Physics
سال: 1990
ISSN: 0894-1866
DOI: 10.1063/1.4822960