Quantum monte carlo
Generalized Pairing Wave Functions and Nodal Properties for Electronic Structure Quantum Monte Carlo
... several Quantum Monte Carlo ...diffusion Monte Carlo methods. In the variational Monte Carlo the expectation values are evaluated via stochastic integration over 3N ...
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Quantum Monte Carlo Studies of Ultra-cold Molecules and Rashba Interactions.
... non-relativistic quantum physics ...methods. Quantum Monte Carlo, presented in this thesis, is one of the meth- ods to simulate quantum ...“Monte Carlo” refers to a class ...
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The quantum Monte Carlo method : application to problems in statistical physics
... Section 3.) of Chapter 2 and the curves presented in Figure 3.5 are the results of superimposing many segments of the random walk trajectory. As discussed in Chapter 2, estimates of the expectation values of the ...
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Towards Heavy Element Materials with Electronic Structure Quantum Monte Carlo Methods.
... When using the conventional Ne-core and 3s3p valence, the transferability of the ECPs in particular environments was observed to be less than satisfying. This is particularly true for compressed polar bonds (as will be ...
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Finite size errors in continuum quantum Monte Carlo calculations
... We analyze the problem of eliminating finite-size errors from quantum Monte Carlo 共 QMC 兲 energy data. We demonstrate that both 共 i 兲 adding a recently proposed 关 S. Chiesa et al., Phys. Rev. Lett. ...
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Quantum Monte Carlo calculations of energy gaps from first principles
... continuum quantum Monte Carlo (QMC) methods for the calculation of energy gaps from first principles, and present a broad set of excited-state calculations carried out with the variational and ...
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Mixtures of ultracold Bose gases in one dimension: A Quantum Monte Carlo study
... and inter-species interactions. Mean-field theories are valid for small values of γ and η, which can be obtained either at weak couplings or high densities, while at large values of the coupling strength g tunneling ...
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New quantum Monte Carlo algorithms to efficiently utilize massively parallel computers
... variational Quantum Monte Carlo (VMC) wave function ...diffusion Quantum Monte Carlo (DMC) calculations without first performing a VMC wave function ...a Quantum ...
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Energetics and dipole moment of transition metal monoxides by quantum Monte Carlo
... ground-state quantum Monte Carlo 共 QMC 兲 to the binding energies of the TiO and MnO mol- ecules, which hinted that QMC may be able to treat these systems more ...
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Extracting the Single-Particle Gap in Carbon Nanotubes with Lattice Quantum Monte Carlo
... lattice Quantum Monte Carlo simulations can be used to calculate electronic properties of carbon nanotubes in the presence of strong electron-electron ...
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All electron quantum Monte Carlo calculations for the noble gas atoms He to Xe
... We report all-electron variational and diffusion quantum Monte Carlo 共 VMC and DMC 兲 calculations for the noble gas atoms He, Ne, Ar, Kr, and Xe. The calculations were performed using Slater-Jastrow ...
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Assessment of multireference approaches to explicitly correlated full configuration interaction quantum Monte Carlo.
... Interaction Quantum Monte Carlo (FCIQMC) method has proved able to provide near- exact solutions to the electronic Schr¨odinger equation within a finite orbital basis set, without relying on an ...
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Applications of the Variational Quantum Monte Carlo Method to the Two-Electron Atoms
... and quantum Monte Carlo (QMC) methods have also been used to study the properties of the helium atom and its ions confined in an impenetrable spherical ...
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Quantum Monte Carlo, density functional theory, and pair potential studies of solid neon
... bonding. Quantum Monte Carlo 共QMC兲 techniques are useful in this regard, as they can provide a highly accurate description of electron correlation ...
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A Quantum Monte Carlo Study of Atomic Fermi Gas.
... comprehensive quantum Monte Carlo results of various quantities of interest for the unpolarized Fermi gas in a periodic box are ...diffusion Monte Carlo calculations were carried out in ...
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Applications of the Fixed-node Quantum Monte Carlo Method.
... Diffusion quantum Monte Carlo (DMC) is a projector quantum Monte Carlo (QMC) method for solving quantum many-body prob- ...
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Determinant quantum Monte Carlo study of exciton condensation in the bilayer Hubbard model
... We studied the possibility of exciton condensation in a strongly correlated bilayer extended Hubbard model using determinant quantum Monte Carlo. To model both the on-site repulsion U and the ...
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Chiral 2N and 3N interactions and quantum Monte Carlo applications
... Abstract. Chiral Effective Field Theory (EFT) two- and three-nucleon forces are now widely employed. Since they were originally formulated in momentum space, these in- teractions were non-local, making them inaccessible ...
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Binding energies of excitonic complexes in type II quantum rings from diffusion quantum Monte Carlo calculations
... type-II quantum-ring heterostructures may be considered as artificial atoms due to the confinement of only one charge-carrier type in an artificial ...diffusion quantum Monte Carlo method and ...
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A quantum Monte Carlo and density functional theory study of the electronic structure of peroxynitrite anion
... Single point calculations of the ground state electronic structure of peroxynitrite anion have been performed at the optimized cis geometry using the restricted Hartree–Fock 共 RHF 兲 , Møller Plesset second order ...
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