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Showing 1 to 11 of 11 for “"Diffusion Monte Carlo (DMC)"”.
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Investigation into the properties and application of the Diffusion Monte Carlo method
… shall be a discussion of the properties of the Diffusion Monte Carlo (DMC) method and its applications. The discussion shall cover the basic theory behind the algorithm and the class of problems it is designed to solve: quantum systems. The algorithm will prove to be adept in producing the …
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Exact property estimation from diffusion Monte Carlo with minimal stochastic reconfiguration /
Our objective is to develop a diffusion Monte Carlo (DMC) algorithm to estimate the exact expectation values, ($o|^|^o), of multiplicative operators, such as polarizabilities and high-order hyperpolarizabilities, for isolated atoms and molecules. The existing forward-walking pure diffusion Monte …
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Quantum Monte Carlo With a *Stochastic Poisson Solver
"Quantum Monte Carlo (QMC) is an extremely powerful method to treat many-body systems. Usually QMC has been applied in cases where the interaction potential has a simple analytic form, like the 1/r Coulomb potential. However, in a complicated environment as in a semiconductor heterostructure, the …
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Quantum monte carlo with a stochastic potential solver
"Quantum Monte Carlo (QMC) is an extremely powerful method to treat many-body systems. Usually QMC has been applied in cases where the interaction potential has a simple analytic form, like the 1=r Coulomb potential. However, in a complicated environment as in a semiconductor heterostructure, the …
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Monte Carlo methods: application to hydrogen gas and hard spheres
Quantum Monte Carlo (QMC) methods are among the most accurate for computing ground state properties of quantum systems. The two major types of QMC we use are Variational Monte Carlo (VMC), which evaluates integrals arising from the variational principle, and Diffusion Monte Carlo (DMC), which …
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Energetics of neutral interstitials in germanium
… of germanium n-MOSFETs, including enhanced diffusion of donor atoms which leads to electrical deactivation. The preferential generation of self-interstitials via proton irradiation reduces donor diffusion and offers a promising route for effective fabrication of n-type devices. Fairly little …
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Electron-ion correlation and finite-size effects in quantum Monte Carlo simulations
… mixture of electrons and ions using the quantum Monte Carlo method. In many electronic structure studies, purely electronic properties are calculated on a static potential energy surface generated by ``clamped'' ions. This can lead to quantitative errors, for example, in the prediction of the …
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Monte Carlo Methods for the Study of the Ro-Vibrational States of Highly Fluxional Molecules
… of the work reported in this thesis involves diffusion Monte Carlo (DMC), an approach that has been shown to successfully describe the ground state properties of highly fluxional systems and, through the fixed-node approximation, vibrationally excited states. In this thesis, we first describe …
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A quantum Monte Carlo study of the high pressure phases of solid hydrogen
Item marked as restricted to the 'UIUC Users [automated]' Group (id=2) by Carolyn Mead (cmead2@illinois.edu) on 2011-04-26T16:48:37Z Item is restricted indefinitely.
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Quantum Monte Carlo Study of Hydrogen Adsorption on Carbon and Transition Metal Systems
… studied is also presented. There a fixed-node DMC geometry optimization is conducted. It is shown the Perdew-Burke-Ernzerhof (PBE) functional for Density Functional Theory (DFT) is able to give geometries with energies that are within 1.5 mHa of the DMC optimal geometries. Also, it is …
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Developing force field parameters for water interacting with graphene and graphene-like materials
… with benchmark quality first principles quantum Monte Carlo (QMC) calculations on the interaction energy between water and surface, which are used to validate random phase approximation (RPA) calculations. We then proceed with RPA to derive force field parameters, which are used to simulate …