Zori 1.0: A parallel quantum Monte Carlo electronic structure package

Aspuru‐Guzik, Alán; Salomón-Ferrer, Romelia; Austin, Brian; Perusquía-Flores, Raul; Griffin, Mary A.; Oliva, Ricardo A.; Skinner, David; Domin, Dominik; Lester, William A.

doi:10.1002/jcc.20215

Cited by 25 publications

(17 citation statements)

References 47 publications

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“…Datasets for the study were generated using variational Monte Carlo (VMC) as implemented in Zori QMC software [11]. First row atoms from Li to Ne were considered.…”

Section: Methodsmentioning

confidence: 99%

Classification of nodal pockets in many-electron wave functions via machine learning

et al. 2012

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“…Datasets for the study were generated using variational Monte Carlo (VMC) as implemented in Zori QMC software [11]. First row atoms from Li to Ne were considered.…”

Section: Methodsmentioning

confidence: 99%

Classification of nodal pockets in many-electron wave functions via machine learning

et al. 2012

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“…43 Trial wave functions of open-shell singlet core-excited states were constructed as two-determinant wave functions multiplied by a seven-parameter Schmidt-Moskowitz-Boys-Handy (SMBH) correlation function (CF). 29,30 The SMBH expansion includes electron-electron and electron-nucleus terms.…”

Section: Computational Methodologymentioning

confidence: 99%

Quantum Monte Carlo for the x-ray absorption spectrum of pyrrole at the nitrogen K-edge

Zubarev

Austin

Lester

2012

The Journal of Chemical Physics

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Fixed-node diffusion Monte Carlo (FNDMC) is used to simulate the x-ray absorption spectrum of a gas-phase pyrrole molecule at the nitrogen K-edge. Trial wave functions for core-excited states are constructed from ground-state Kohn-Sham determinants substituted with singly occupied natural orbitals from configuration interaction with single excitations calculations of the five lowest valence-excited triplet states. The FNDMC ionization potential (IP) is found to lie within 0.3 eV of the experimental value of 406.1 ± 0.1 eV. The transition energies to anti-bonding virtual orbitals match the experimental spectrum after alignment of IP values and agree with the existing assignments.

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“…A configuration is discarded if its local energy is not within a given range of an estimate of the energy of the system. 29 This ad hoc test is probably effective in eliminating some unfavorable initial configurations, but requires additional user specified parameters and could cause the walker initialization to scale badly if a large fraction of the configurations generated were discarded.…”

Section: Walker Initializationmentioning

confidence: 99%

An optimized initialization algorithm to ensure accuracy in quantum Monte Carlo calculations

et al. 2008

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Quantum Monte Carlo (QMC) calculations require the generation of random electronic configurations with respect to a desired probability density, usually the square of the magnitude of the wavefunction. In most cases, the Metropolis algorithm is used to generate a sequence of configurations in a Markov chain. This method has an inherent equilibration phase, during which the configurations are not representative of the desired density and must be discarded. If statistics are gathered before the walkers have equilibrated, contamination by nonequilibrated configurations can greatly reduce the accuracy of the results. Because separate Markov chains must be equilibrated for the walkers on each processor, the use of a long equilibration phase has a profoundly detrimental effect on the efficiency of large parallel calculations. The stratified atomic walker initialization (STRAW) shortens the equilibration phase of QMC calculations by generating statistically independent electronic configurations in regions of high probability density. This ensures the accuracy of calculations by avoiding contamination by nonequilibrated configurations. Shortening the length of the equilibration phase also results in significant improvements in the efficiency of parallel calculations, which reduces the total computational run time. For example, using STRAW rather than a standard initialization method in 512 processor calculations reduces the amount of time needed to calculate the energy expectation value of a trial function for a molecule of the energetic material RDX to within 0.01 au by 33%.

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Zori 1.0: A parallel quantum Monte Carlo electronic structure package

Abstract: The Zori 1.0 package for electronic structure computations is described. Zori performs variational and diffusion Monte Carlo computations as well as correlated wave function optimization. This article presents an overview of the implemented methods and code capabilities.

Cited by 25 publications

References 47 publications

Classification of nodal pockets in many-electron wave functions via machine learning

Classification of nodal pockets in many-electron wave functions via machine learning

Quantum Monte Carlo for the x-ray absorption spectrum of pyrrole at the nitrogen K-edge

An optimized initialization algorithm to ensure accuracy in quantum Monte Carlo calculations

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