NECI: N-Electron Configuration Interaction with an emphasis on state-of-the-art stochastic methods (original) (raw)
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Semi-stochastic full configuration interaction quantum Monte Carlo: Developments and application
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A study of electron affinities using the initiator approach to full configuration interaction quantum Monte Carlo
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The Valence-Bond Quantum Monte Carlo Method
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Assessment of multireference approaches to explicitly correlated full configuration interaction quantum Monte Carlo
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The Journal of chemical physics, 2016
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Evaluating two-electron-repulsion integrals over arbitrary orbitals using zero variance Monte Carlo: Application to full configuration interaction calculations with Slater-type orbitals
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QMCPACK: Advances in the development, efficiency, and application of auxiliary field and real-space variational and diffusion quantum Monte Carlo
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A basis set study for the calculation of electronic excitations using Monte Carlo configuration interaction
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The Journal of Chemical Physics, 2001
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Zori 1.0: A parallel quantum Monte Carlo electronic structure package
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Computational methods in Coupled Electron-Ion Monte Carlo
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QWalk: A quantum Monte Carlo program for electronic structure
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HAL (Le Centre pour la Communication Scientifique Directe), 2020
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The Intricate Case of Tetramethyleneethane: A Full Configuration Interaction Quantum Monte Carlo Benchmark and Multireference Coupled Cluster Studies
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Stochastic Effective Core Potentials, toward Efficient Quantum Monte Carlo Simulations of Molecules with Large Atomic Numbers
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Analytic nuclear forces and molecular properties from full configuration interaction quantum Monte Carlo
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The Journal of chemical physics, 2015
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Correlation function quantum Monte Carlo studies of rovibrational excited states in molecules
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Quantum Monte Carlo modelling of the spherically averaged structure factor of a many-electron system
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Quantum Monte Carlo modeling of the spherically averaged structure factor of a many-electron system
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