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Showing 1 to 2 of 2 for “"total energy methods"”.
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Energy density method and its applications to defect energies
… a method to study various defects using an energy density formulation in density functional theory. Unlike traditional total energy methods that find a single energy as the difference between two calculations, this approach can provide the formation energies for more than one point defect, …
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Backflow and pairing wave function for quantum Monte Carlo methods
Quantum Monte Carlo (QMC) methods are a class of stochastic techniques that can be used to compute the properties of electronic systems accurately from first principles. This thesis is mainly concerned with the development of trial wave functions for QMC. An extension of the backflow transformation …