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Showing 1 to 4 of 4 for “"Full Configuration Interaction Quantum Monte Carlo"”.
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The use of spin-pure and non-orthogonal Hilbert spaces in Full Configuration Interaction Quantum Monte-Carlo
Full Configuration Interaction Quantum Monte–Carlo (FCIQMC) al- lows for exact results to be obtained for the ground state of a system within a finite-basis approximation of the Schrödinger equation. Work- ing within imposed symmetry constraints permits dramatic reductions in the size and internal …
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Accelerating and Converging Stochastic Quantum Chemistry
In the last decade, stochastic versions of quantum chemistry methods such as coupled cluster Monte Carlo (CCMC) or full configuration interaction quantum Monte Carlo (FCIQMC) have made highly accurate energy calculations possible that are not accessible to the corresponding deterministic methods …
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Stochastic Approaches to Coupled Cluster Theory
… the Coupled Cluster (CC) equations through Monte Carlo (MC) integration. Firstly, exact importance sampling of the CC wavefunction to arbitrary order is defined and applied as a modification to the extant unlinked Coupled Cluster Monte Carlo (CCMC) method. This is shown to be vital for the …
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Projector Quantum Monte Carlo Methods for Linear and Non-linear Wavefunction Ansatzes
… is concerned with the development of a Projector Quantum Monte Carlo method for non-linear wavefunction ansatzes and its application to strongly correlated materials. This new approach is partially inspired by a prior application of the Full Configuration Interaction Quantum Monte Carlo (FCIQMC) …