Generalized Gradient Approximation Made Simple
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October 1996 |
Ab Initio Explanation of Tunneling Line Shapes for the Kondo Impurity State
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April 2008 |
Quantum mechanical embedding theory based on a unique embedding potential
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April 2011 |
Where Does the Density Localize in the Solid State? Divergent Behavior for Hybrids and DFT+U
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January 2018 |
Multiconfigurational perturbation theory with level shift — the Cr2 potential revisited
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October 1995 |
Self-interaction error of local density functionals for alkali–halide dissociation
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April 2006 |
Potential Functional Embedding Theory at the Correlated Wave Function Level. 2. Error Sources and Performance Tests
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February 2017 |
Accurate surface and adsorption energies from many-body perturbation theory
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July 2010 |
Accurate ab initio energetics of extended systems via explicit correlation embedded in a density functional environment
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October 1998 |
Potential Functional Embedding Theory at the Correlated Wave Function Level. 1. Mixed Basis Set Embedding
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February 2017 |
Electronic Structure of IrO 2 : The Role of the Metal d Orbitals
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May 2015 |
The complete active space SCF method in a fock-matrix-based super-CI formulation
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March 1980 |
A density functional study of the simplest hydrogen abstraction reaction. Effect of self-interaction correction
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April 1994 |
Molpro: a general-purpose quantum chemistry program package: Molpro
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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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July 2011 |
Density and Potential Functional Embedding: Theory and Practice
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January 2017 |
Self-consistent embedding theory for locally correlated configuration interaction wave functions in condensed matter
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August 2006 |
Density functional theory embedding for correlated wavefunctions: Improved methods for open-shell systems and transition metal complexes
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December 2012 |
Quantum‐state‐specific dynamics of the dissociative adsorption and associative desorption of H 2 at a Cu(111) surface
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March 1995 |
Ab initio energy-adjusted pseudopotentials for elements of groups 13–17
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December 1993 |
Assessment of n-Electron Valence State Perturbation Theory for Vertical Excitation Energies
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July 2013 |
Local Electronic Structure around a Single Kondo Impurity
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June 2006 |
Stable Surfaces That Bind Too Tightly: Can Range-Separated Hybrids or DFT+U Improve Paradoxical Descriptions of Surface Chemistry?
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August 2019 |
Origin of the Energy Barrier to Chemical Reactions of on Al(111): Evidence for Charge Transfer, Not Spin Selection
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November 2012 |
Multiconfiguration Self-Consistent Field and Multireference Configuration Interaction Methods and Applications
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December 2011 |
Accurate and systematically improvable density functional theory embedding for correlated wavefunctions
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May 2014 |
Communication: An adaptive configuration interaction approach for strongly correlated electrons with tunable accuracy
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April 2016 |
Rationalizing the Hot-Carrier-Mediated Reaction Mechanisms and Kinetics for Ammonia Decomposition on Ruthenium-Doped Copper Nanoparticles
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August 2019 |
Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen
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January 1989 |
A benchmark database for adsorption bond energies to transition metal surfaces and comparison to selected DFT functionals
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October 2015 |
Embedded Configuration Interaction Description of CO on Cu(111): Resolution of the Site Preference Conundrum
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March 2008 |
Dissociative Adsorption of O 2 on Al(111): The Role of Orientational Degrees of Freedom
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April 2015 |
Dynamical mean field theory simulations with the adaptive sampling configuration interaction method
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September 2019 |
Introduction of n -electron valence states for multireference perturbation theory
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June 2001 |
Ab initio quantum chemistry using the density matrix renormalization group
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March 1999 |
Towards quantifying the role of exact exchange in predictions of transition metal complex properties
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July 2015 |
A modified definition of the zeroth-order Hamiltonian in multiconfigurational perturbation theory (CASPT2)
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September 2004 |
Periodic density functional embedding theory for complete active space self-consistent field and configuration interaction calculations: Ground and excited states
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January 2002 |
Density matrix formulation for quantum renormalization groups
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November 1992 |
Surface-Plasmon-Induced Ammonia Decomposition on Copper: Excited-State Reaction Pathways Revealed by Embedded Correlated Wavefunction Theory
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August 2019 |
Temperature-programmed desorption and infrared study of CO and H2 adsorption on Cu/ZnO catalysts
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March 1988 |
A climbing image nudged elastic band method for finding saddle points and minimum energy paths
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December 2000 |
Advances in molecular quantum chemistry contained in the Q-Chem 4 program package
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September 2014 |
Density functionals that are one- and two- are not always many-electron self-interaction-free, as shown for H2+, He2+, LiH+, and Ne2+
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March 2007 |
Prediction of Electronic Excited States of Adsorbates on Metal Surfaces from First Principles
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June 2001 |
Semistochastic Heat-Bath Configuration Interaction Method: Selected Configuration Interaction with Semistochastic Perturbation Theory
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March 2017 |
Incorrect Dissociation Behavior of Radical Ions in Density Functional Calculations
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October 1997 |
Light-driven methane dry reforming with single atomic site antenna-reactor plasmonic photocatalysts
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January 2020 |
The complete active space SCF (CASSCF) method in a Newton–Raphson formulation with application to the HNO molecule
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February 1981 |
Insights into Current Limitations of Density Functional Theory
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August 2008 |
Prediction of a low-temperature N 2 dissociation catalyst exploiting near-IR–to–visible light nanoplasmonics
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December 2017 |
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
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April 2010 |
Generalizations of the direct CI method based on the graphical unitary group approach. II. Single and double replacements from any set of reference configurations
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February 1980 |
Effect of the damping function in dispersion corrected density functional theory
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March 2011 |
Fermion Monte Carlo without fixed nodes: A game of life, death, and annihilation in Slater determinant space
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January 2009 |
Spurious fractional charge on dissociated atoms: Pervasive and resilient self-interaction error of common density functionals
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November 2006 |
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
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July 1996 |
A deterministic alternative to the full configuration interaction quantum Monte Carlo method
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July 2016 |
Multireference perturbation theory for large restricted and selected active space reference wave functions
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April 2000 |
Energy-consistent pseudopotentials for group 11 and 12 atoms: adjustment to multi-configuration Dirac–Hartree–Fock data
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April 2005 |
Adaptive multiconfigurational wave functions
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March 2014 |
Gaussian basis sets for use in correlated molecular calculations. V. Core‐valence basis sets for boron through neon
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September 1995 |
Wavefunction in Density Functional Theory Embedding for Excited States: Which Wavefunctions, which Densities?
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October 2014 |
Origin of tunneling lineshape trends for Kondo states of Co adatoms on coinage metal surfaces
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August 2009 |
Localization and Delocalization Errors in Density Functional Theory and Implications for Band-Gap Prediction
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April 2008 |
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
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October 1996 |
Many-electron self-interaction error in approximate density functionals
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November 2006 |
A density-functional model of the dispersion interaction
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October 2005 |
Many-electron self-interaction and spin polarization errors in local hybrid density functionals
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October 2010 |
Analytic first-order derivatives of partially contracted n -electron valence state second-order perturbation theory (PC-NEVPT2)
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September 2019 |
Adsorption and desorption kinetics in the systems H2/Cu(111), H2/Cu(110) and H2/Cu(100)
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October 1989 |
A hybrid approach to extending selected configuration interaction and full configuration interaction quantum Monte Carlo
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November 2019 |
Modern Approaches to Exact Diagonalization and Selected Configuration Interaction with the Adaptive Sampling CI Method
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March 2020 |
A direct optimization method for calculating density functionals and exchange–correlation potentials from electron densities
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January 2003 |
Second-order perturbation theory with a CASSCF reference function
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July 1990 |
Towards an exact description of electronic wavefunctions in real solids
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December 2012 |
CASSCF with Extremely Large Active Spaces Using the Adaptive Sampling Configuration Interaction Method
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February 2020 |
iCI: Iterative CI toward full CI
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January 2016 |
Part and whole in wavefunction/DFT embedding
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July 2015 |
Excited-State N 2 Dissociation Pathway on Fe-Functionalized Au
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March 2017 |
Natural Orbitals for Wave Function Based Correlated Calculations Using a Plane Wave Basis Set
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August 2011 |
Cheap and Near Exact CASSCF with Large Active Spaces
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October 2017 |
Electronic-structure calculations by first-principles density-based embedding of explicitly correlated systems
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April 1999 |
Absolutely Localized Projection-Based Embedding for Excited States
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November 2019 |
The CO/Pt(111) Puzzle †
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May 2001 |
All-electron embedded correlated wavefunction theory for condensed matter electronic structure
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March 2009 |
SBH10: A Benchmark Database of Barrier Heights on Transition Metal Surfaces
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September 2017 |
Projection-Based Correlated Wave Function in Density Functional Theory Embedding for Periodic Systems
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March 2018 |
Systematically convergent basis sets for transition metals. II. Pseudopotential-based correlation consistent basis sets for the group 11 (Cu, Ag, Au) and 12 (Zn, Cd, Hg) elements
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August 2005 |
Potential-functional embedding theory for molecules and materials
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November 2011 |