Efficient Explicitly Correlated Many-Electron Perturbation Theory for Solids: Application to the Schottky Defect in MgO
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August 2015 |
P y SCF: the Python-based simulations of chemistry framework : The PySCF program
- Sun, Qiming; Berkelbach, Timothy C.; Blunt, Nick S.
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Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 8, Issue 1
https://doi.org/10.1002/wcms.1340
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September 2017 |
Communications: Accurate and efficient approximations to explicitly correlated coupled-cluster singles and doubles, CCSD-F12
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June 2010 |
Overcoming the Memory Bottleneck in Auxiliary Field Quantum Monte Carlo Simulations with Interpolative Separable Density Fitting
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November 2018 |
Møller-plesset calculations taking care of the correlation CUSP
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February 1987 |
Daubechies wavelets as a basis set for density functional pseudopotential calculations
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July 2008 |
Energy band gaps and lattice parameters evaluated with the Heyd-Scuseria-Ernzerhof screened hybrid functional
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November 2005 |
Gaussian Basis Sets for Crystalline Solids: All-Purpose Basis Set Libraries vs System-Specific Optimizations
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March 2020 |
Ab-initio simulations of materials using VASP: Density-functional theory and beyond
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October 2008 |
Auxiliary-field quantum Monte Carlo calculations of the structural properties of nickel oxide
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October 2018 |
QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
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September 2009 |
Second-Order Møller–Plesset Perturbation Theory in the Condensed Phase: An Efficient and Massively Parallel Gaussian and Plane Waves Approach
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September 2012 |
In pursuit of the ab initio limit for conformational energy prototypes
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June 1998 |
Fast local-MP2 method with density-fitting for crystals. II. Test calculations and application to the carbon dioxide crystal
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Fast local-MP2 method with density-fitting for crystals. I. Theory and algorithms
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August 2007 |
An error analysis for Hartree-Fock crystal orbital calculations
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July 1982 |
Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen
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January 1989 |
Momentum-space formalism for the total energy of solids
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November 1979 |
General orbital invariant MP2-F12 theory
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April 2007 |
Explicitly Correlated Electrons in Molecules
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December 2011 |
Electron affinities of the first‐row atoms revisited. Systematic basis sets and wave functions
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May 1992 |
Improved hybrid functional for solids: The HSEsol functional
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January 2011 |
Coulombic potential energy integrals and approximations
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May 1973 |
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 |
Approaching the theoretical limit in periodic local MP2 calculations with atomic-orbital basis sets: The case of LiH
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June 2011 |
Gaussian basis sets for use in correlated molecular calculations. III. The atoms aluminum through argon
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January 1993 |
QWalk: A quantum Monte Carlo program for electronic structure
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May 2009 |
RPA natural orbitals and their application to post-Hartree-Fock electronic structure methods
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December 2019 |
Density functional theory is straying from the path toward the exact functional
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January 2017 |
Second-order Møller–Plesset perturbation theory applied to extended systems. II. Structural and energetic properties
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August 2010 |
Perspective: Explicitly correlated electronic structure theory for complex systems
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February 2017 |
Accelerating Auxiliary-Field Quantum Monte Carlo Simulations of Solids with Graphical Processing Units
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May 2020 |
CRYSTAL: a computational tool for the ab initio study of the electronic properties of crystals
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January 2005 |
Self-consistent molecular Hartree—Fock—Slater calculations I. The computational procedure
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September 1973 |
Systematically convergent basis sets for transition metals. I. All-electron correlation consistent basis sets for the 3d elements Sc–Zn
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August 2005 |
Gaussian-Based Coupled-Cluster Theory for the Ground-State and Band Structure of Solids
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February 2017 |
Frozen-Orbital and Downfolding Calculations with Auxiliary-Field Quantum Monte Carlo
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October 2013 |
Gaussian basis sets for use in correlated molecular calculations. IV. Calculation of static electrical response properties
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February 1994 |
Wave functions with terms linear in the interelectronic coordinates to take care of the correlation cusp. I. General theory
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Gaussian basis sets for accurate calculations on molecular systems in gas and condensed phases
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Fermion Monte Carlo without fixed nodes: A game of life, death, and annihilation in Slater determinant space
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Excited state calculations in solids by auxiliary-field quantum Monte Carlo
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September 2013 |
Duality of Ring and Ladder Diagrams and Its Importance for Many-Electron Perturbation Theories
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October 2019 |
The heat of formation of NCO
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September 1993 |
Gaussian basis sets for use in correlated molecular calculations. V. Core‐valence basis sets for boron through neon
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Random-phase approximation and its applications in computational chemistry and materials science
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The correlation-consistent composite approach: Application to the G3/99 test set
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Atomic orbital Laplace-transformed second-order Møller–Plesset theory for periodic systems
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December 2001 |
Data for "Accelerating the Convergence of Auxiliary-Field Quantum Monte Carlo inSolids with Optimized Gaussian Basis Sets"
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January 2020 |
From plane waves to local Gaussians for the simulation of correlated periodic systems
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August 2016 |
Communications: Survival of the fittest: Accelerating convergence in full configuration-interaction quantum Monte Carlo
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January 2010 |
Assessment of correlation energies based on the random-phase approximation
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April 2012 |
Electron repulsion integral approximations and error bounds: Molecular applications
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September 1974 |
Exact-exchange Hartree-Fock calculations for periodic systems. I. Illustration of the method
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March 1980 |
Exascale applications: skin in the game
- Alexander, Francis; Almgren, Ann; Bell, John
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Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 378, Issue 2166
https://doi.org/10.1098/rsta.2019.0056
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January 2020 |
An Assessment of Theoretical Methods for Nonbonded Interactions: Comparison to Complete Basis Set Limit Coupled-Cluster Potential Energy Curves for the Benzene Dimer, the Methane Dimer, Benzene−Methane, and Benzene−H 2 S †
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September 2009 |
Periodic local Møller–Plesset second order perturbation theory method applied to molecular crystals: Study of solid NH3 and CO2 using extended basis sets
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April 2010 |
Towards an exact description of electronic wavefunctions in real solids
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December 2012 |
On the convergence of the (ΔECCSD(T)−ΔEMP2) term for complexes with multiple H-bonds
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October 2002 |
First principles methods using CASTEP
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January 2005 |
Optimization algorithm for the generation of ONCV pseudopotentials
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November 2015 |
Second-order Mo̸ller–Plesset perturbation theory applied to extended systems. I. Within the projector-augmented-wave formalism using a plane wave basis set
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January 2009 |
Natural Orbitals for Wave Function Based Correlated Calculations Using a Plane Wave Basis Set
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August 2011 |
An optimized twist angle to find the twist-averaged correlation energy applied to the uniform electron gas
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May 2019 |
Explicitly correlated plane waves: Accelerating convergence in periodic wavefunction expansions
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August 2013 |
Particle-particle ladder based basis-set corrections applied to atoms and molecules using coupled-cluster theory
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September 2019 |
cp2k: atomistic simulations of condensed matter systems
- Hutter, Jürg; Iannuzzi, Marcella; Schiffmann, Florian
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Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 4, Issue 1
https://doi.org/10.1002/wcms.1159
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June 2013 |
Recent developments in the P y SCF program package
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July 2020 |