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Quantum chemical studies of molecules incorporating a Cu2O22+ core
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Quantum Monte Carlo Calculations in Solids with Downfolded Hamiltonians
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Excited state calculations using phaseless auxiliary-field quantum Monte Carlo: Potential energy curves of low-lying C2 singlet states
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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
https://doi.org/10.1002/wcms.82
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Coupled-Cluster Valence-Bond Singles and Doubles for Strongly Correlated Systems: Block-Tensor Based Implementation and Application to Oligoacenes
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Quantum Monte Carlo simulations of solids
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Auxiliary-field quantum Monte Carlo calculations of the structural properties of nickel oxide
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A full coupled‐cluster singles and doubles model: The inclusion of disconnected triples
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Many-body wave functions approximated by the superposition of spin-projected nonorthogonal Slater determinants in the resonating Hartree-Fock method
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Re-examination of atomization energies for the Gaussian-2 set of molecules
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Density-matrix algorithms for quantum renormalization groups
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Computation of Ground-State Properties in Molecular Systems: Back-Propagation with Auxiliary-Field Quantum Monte Carlo
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Multi-component symmetry-projected approach for molecular ground state correlations
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Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study
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Nonlocal pseudopotentials and diffusion Monte Carlo
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Correlated geminal wave function for molecules: An efficient resonating valence bond approach
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Ab initio quantum chemistry using the density matrix renormalization group
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Multireference quantum chemistry through a joint density matrix renormalization group and canonical transformation theory
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Density matrix formulation for quantum renormalization groups
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The Density Matrix Renormalization Group in Quantum Chemistry
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Computing the energy of a water molecule using multideterminants: A simple, efficient algorithm
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Analytic energy gradient for the projected Hartree–Fock method
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Semistochastic Heat-Bath Configuration Interaction Method: Selected Configuration Interaction with Semistochastic Perturbation Theory
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Stripe order in the underdoped region of the two-dimensional Hubbard model
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Frozen-Orbital and Downfolding Calculations with Auxiliary-Field Quantum Monte Carlo
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Solutions of the Two-Dimensional Hubbard Model: Benchmarks and Results from a Wide Range of Numerical Algorithms
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December 2015 |
Self-Consistent Equations Including Exchange and Correlation Effects
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Stability, Energetics, and Magnetic States of Cobalt Adatoms on Graphene
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Density‐functional thermochemistry. III. The role of exact exchange
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Auxiliary-field quantum Monte Carlo calculations of molecular systems with a Gaussian basis
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Multireference Nature of Chemistry: The Coupled-Cluster View
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Open-shell coupled-cluster valence-bond theory augmented with an independent amplitude approximation for three-pair correlations: Application to a model oxygen-evolving complex and single molecular magnet
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On the effectiveness of CCSD(T) complete basis set extrapolations for atomization energies
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Excited state calculations in solids by auxiliary-field quantum Monte Carlo
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Pressure-induced diamond to -tin transition in bulk silicon: A quantum Monte Carlo study
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Auxiliary-field quantum Monte Carlo method for strongly paired fermions
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Constrained path Monte Carlo method for fermion ground states
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Benchmark quantum Monte Carlo calculations
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Search for superconductivity in the two-dimensional Hubbard model using the Constrained Path Monte Carlo
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Towards the Solution of the Many-Electron Problem in Real Materials: Equation of State of the Hydrogen Chain with State-of-the-Art Many-Body Methods
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Post-modern valence bond theory for strongly correlated electron spins
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Ab initio computations of molecular systems by the auxiliary-field quantum Monte Carlo method
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Toward reliable density functional methods without adjustable parameters: The PBE0 model
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Inhomogeneous Electron Gas
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Accurate correlation consistent basis sets for molecular core–valence correlation effects: The second row atoms Al–Ar, and the first row atoms B–Ne revisited
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An auxiliary-field quantum Monte Carlo study of the chromium dimer
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February 2015 |
A fusion of the closed-shell coupled cluster singles and doubles method and valence-bond theory for bond breaking
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September 2012 |
Exploring Copper Oxide Cores Using the Projected Hartree–Fock Method
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September 2012 |
Projected Hartree–Fock theory
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April 2012 |
Semiempirical GGA-type density functional constructed with a long-range dispersion correction
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Pfaffian pairing and backflow wavefunctions for electronic structure quantum Monte Carlo methods
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The Jastrow antisymmetric geminal power in Hilbert space: Theory, benchmarking, and application to a novel transition state
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Rationale for mixing exact exchange with density functional approximations
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A massively parallel tensor contraction framework for coupled-cluster computations
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Multideterminant Wave Functions in Quantum Monte Carlo
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Theoretical Models on the Cu 2 O 2 Torture Track: Mechanistic Implications for Oxytyrosinase and Small-Molecule Analogues
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Benchmark all-electron ab initio quantum Monte Carlo calculations for small molecules
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A survey of factors contributing to accurate theoretical predictions of atomization energies and molecular structures
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The Complete Active Space Self-Consistent Field Method and its Applications in Electronic Structure Calculations
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Theoretical Models on the Cu 2 O 2 Torture Track: Mechanistic Implications for Oxytyrosinase and Small-Molecule Analogues
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Voltage- and time-dependent valence state transition in cobalt oxide catalysts during the oxygen evolution reaction
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Semistochastic Heat-Bath Configuration Interaction Method: Selected Configuration Interaction with Semistochastic Perturbation Theory.
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Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
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Benchmark all-electron ab initio quantum Monte Carlo calculations for small molecules
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Computing the energy of a water molecule using MultiDeterminants: A simple, efficient algorithm
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Frozen-orbital and downfolding calculations with auxiliary-field quantum Monte Carlo
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The Jastrow antisymmetric geminal power in Hilbert space: theory, benchmarking, and application to a novel transition state
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Multi-component symmetry-projected approach for molecular ground state correlations
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Symmetry-projected Wave Functions in Quantum Monte Carlo Calculations
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Auxiliary-field based trial wave functions in quantum Monte Carlo calculations
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January 2016 |
Auxiliary-field quantum Monte Carlo calculations with multiple-projector pseudopotentials
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Stripe order in the underdoped region of the two-dimensional Hubbard model
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Towards the solution of the many-electron problem in real materials: equation of state of the hydrogen chain with state-of-the-art many-body methods
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QMCPACK : An open source ab initio Quantum Monte Carlo package for the electronic structure of atoms, molecules, and solids
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Open-Shell Coupled-Cluster Valence-Bond Theory Augmented with an Independent Amplitude Approximation for Three-Pair Correlations: Application to a Model Oxygen-Evolving Complex and Single Molecular Magnet
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Quantum Monte Carlo method using phase-free random walks with Slater determinants
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January 2002 |
Climbing the Density Functional Ladder: Non-Empirical Meta-Generalized Gradient Approximation Designed for Molecules and Solids
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January 2003 |
Correlated geminal wave function for molecules: an efficient resonating valence bond approach
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January 2004 |
Auxiliary-field quantum Monte Carlo study of TiO and MnO molecules
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January 2005 |
Pfaffian pairing and backflow wave functions for electronic structure quantum Monte Carlo methods
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January 2006 |
Phaseless auxiliary-field quantum Monte Carlo calculations with planewaves and pseudopotentials--applications to atoms and molecules
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A Constrained Path Monte Carlo Method for Fermion Ground States
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January 1996 |
Auxiliary-field quantum Monte Carlo calculations of molecular systems with a Gaussian basis
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