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Showing 1 to 4 of 4 for “"FCIQMC"”.
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Accelerating and Converging Stochastic Quantum Chemistry
… configuration interaction quantum Monte Carlo (FCIQMC) have made highly accurate energy calculations possible that are not accessible to the corresponding deterministic methods (full configuration interaction and coupled cluster) at the same accuracy. CCMC and FCIQMC parallelize well and exploit …
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The use of spin-pure and non-orthogonal Hilbert spaces in Full Configuration Interaction Quantum Monte-Carlo
… 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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Projector Quantum Monte Carlo Methods for Linear and Non-linear Wavefunction Ansatzes
… Configuration Interaction Quantum Monte Carlo (FCIQMC) method to the three-band ($p-d$) Hubbard model. Through repeated stochastic application of a projector FCIQMC projects out a stochastic description of the Full Configuration Interaction (FCI) ground state wavefunction, a linear combination …
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Stochastic Approaches to Coupled Cluster Theory
… Configuration Interaction Quantum Monte Carlo (FCIQMC) extensions of the totally factorised approach are formulated based upon the semistochastic and initiator approximations, and are shown to provide reduced computational and memory costs. Finally, these new approaches are combined with …