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The Electronic Spectrum of Gaseous CoO in the Visible Region
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High Accuracy Transition Metal Effective Cores for Many-body Diffusion Monte Carlo
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January 2021 |
Soft pseudopotentials for efficient quantum Monte Carlo calculations: From Be to Ne and Al to Ar
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May 2001 |
Towards a systematic assessment of errors in diffusion Monte Carlo calculations of semiconductors: Case study of zinc selenide and zinc oxide
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December 2015 |
Molpro: a general-purpose quantum chemistry program package: Molpro
- Werner, Hans-Joachim; Knowles, Peter J.; Knizia, Gerald
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Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 2, Issue 2
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July 2011 |
A data ecosystem to support machine learning in materials science
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October 2019 |
Quantum Monte Carlo simulations of solids
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January 2001 |
Coupled cluster theory for high spin, open shell reference wave functions
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October 1993 |
Compact effective potentials and efficient shared‐exponent basis sets for the first‐ and second‐row atoms
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December 1984 |
Smooth relativistic Hartree–Fock pseudopotentials for H to Ba and Lu to Hg
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May 2005 |
Hybridizing pseudo-Hamiltonians and non-local pseudopotentials in diffusion Monte Carlo
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September 2020 |
A new generation of effective core potentials from correlated calculations: 2nd row elements
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September 2018 |
Nonlocal pseudopotentials and diffusion Monte Carlo
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September 1991 |
Influence of pseudopotentials on excitation energies from selected configuration interaction and diffusion Monte Carlo
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January 2019 |
Structural stability and defect energetics of ZnO from diffusion quantum Monte Carlo
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April 2015 |
Energy-consistent pseudopotentials for quantum Monte Carlo calculations
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June 2007 |
An efficient internally contracted multiconfiguration–reference configuration interaction method
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November 1988 |
A fifth-order perturbation comparison of electron correlation theories
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May 1989 |
Energy‐adjusted a b i n i t i o pseudopotentials for the first row transition elements
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January 1987 |
QMCPACK: Advances in the development, efficiency, and application of auxiliary field and real-space variational and diffusion quantum Monte Carlo
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May 2020 |
A new generation of effective core potentials from correlated calculations: 3d transition metal series
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October 2018 |
Coupled-cluster theory in quantum chemistry
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February 2007 |
Nexus: A modular workflow management system for quantum simulation codes
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January 2016 |
The pure rotational spectrum of CoO(X4Δi): Identifying the high-spin components
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Improved a b i n i t i o effective core potentials for molecular calculations
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December 1979 |
Self-Consistent Equations Including Exchange and Correlation Effects
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November 1965 |
An efficient method for the evaluation of coupling coefficients in configuration interaction calculations
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April 1988 |
Relativistic effective potentials in quantum Monte Carlo calculations
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Non-iterative fifth-order triple and quadruple excitation energy corrections in correlated methods
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February 1990 |
A new generation of effective core potentials for correlated calculations
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December 2017 |
A complete active space SCF method (CASSCF) using a density matrix formulated super-CI approach
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May 1980 |
Valence quantum Monte Carlo with a b i n i t i o effective core potentials
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July 1987 |
Local-density-functional calculations of the energy of atoms
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January 1997 |
Variational configuration interaction methods and comparison with perturbation theory
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January 1977 |
Pseudopotentials and modelpotentials
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February 2011 |
A new generation of effective core potentials from correlated calculations: 4s and 4p main group elements and first row additions
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October 2019 |
Guided ion-beam studies of the reactions of Con+ (n=2–20) with O2: Cobalt cluster-oxide and -dioxide bond energies
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August 2005 |
Zur Quantentheorie der Molekeln
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January 1927 |
Diffusion Monte Carlo Method with Lattice Regularization
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September 2005 |
Inhomogeneous Electron Gas
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November 1964 |
Exact decoupling of the Dirac Hamiltonian. II. The generalized Douglas–Kroll–Hess transformation up to arbitrary order
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January 2004 |
Proof for an upper bound in fixed-node Monte Carlo for lattice fermions
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May 1995 |
Exact decoupling of the Dirac Hamiltonian. I. General theory
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August 2004 |
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December 1997 |
The statistical error of green's function Monte Carlo
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June 1986 |
QMCPACK : an open source ab initio quantum Monte Carlo package for the electronic structure of atoms, molecules and solids
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April 2018 |
Magnitude of pseudopotential localization errors in fixed node diffusion quantum Monte Carlo
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June 2017 |
Energy-consistent small-core pseudopotentials for 3d-transition metals adapted to quantum Monte Carlo calculations
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October 2008 |
The Materials Data Facility: Data Services to Advance Materials Science Research
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July 2016 |
Performance of the Diffusion Quantum Monte Carlo Method with a Single-Slater-Jastrow Trial Wavefunction Using Natural Orbitals and Density Functional Theory Orbitals on Atomization Energies of the Gaussian-2 Set
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April 2019 |
Beyond the locality approximation in the standard diffusion Monte Carlo method
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October 2006 |