A full coupled‐cluster singles and doubles model: The inclusion of disconnected triples
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journal
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February 1982 |
Coupled-cluster theory in quantum chemistry
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journal
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February 2007 |
Multireference Nature of Chemistry: The Coupled-Cluster View
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journal
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December 2011 |
The Construction and Interpretation of Mcscf Wavefunctions
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journal
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October 1998 |
The Configuration Interaction Method: Advances in Highly Correlated Approaches
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book
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January 1999 |
Multiconfiguration Self-Consistent Field and Multireference Configuration Interaction Methods and Applications
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journal
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December 2011 |
Quantum Monte Carlo and Related Approaches
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journal
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December 2011 |
Sign-Problem-Free Quantum Monte Carlo of the Onset of Antiferromagnetism in Metals
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journal
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December 2012 |
Towards an exact description of electronic wavefunctions in real solids
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journal
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December 2012 |
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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journal
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September 2017 |
Band theory and Mott insulators: Hubbard U instead of Stoner I
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journal
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July 1991 |
First-principles calculations of the electronic structure and spectra of strongly correlated systems: the LDA + U method
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journal
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January 1997 |
Dynamical mean-field theory of strongly correlated fermion systems and the limit of infinite dimensions
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journal
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January 1996 |
Correlated electrons in δ-plutonium within a dynamical mean-field picture
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journal
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April 2001 |
Electronic structure calculations with dynamical mean-field theory
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journal
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August 2006 |
Gutzwiller density functional theory for correlated electron systems
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journal
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February 2008 |
Including many-body screening into self-consistent calculations: Tight-binding model studies with the Gutzwiller approximation
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journal
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June 2011 |
Local density approximation combined with Gutzwiller method for correlated electron systems: Formalism and applications
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journal
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February 2009 |
LDA + Gutzwiller method for correlated electron systems
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journal
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July 2008 |
Efficient implementation of the Gutzwiller variational method
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journal
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January 2012 |
Gutzwiller Density Functional Studies of FeAs-Based Superconductors: Structure Optimization and Evidence for a Three-Dimensional Fermi Surface
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journal
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January 2010 |
Local-density functional and on-site correlations: The electronic structure of La 2 CuO 4 and LaCuO 3
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journal
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May 1994 |
Self-interaction correction in the LDA + U method
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journal
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July 2007 |
Double counting in LDA+DMFT—The example of NiO
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journal
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July 2010 |
Covalency in transition-metal oxides within all-electron dynamical mean-field theory
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journal
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August 2014 |
Exact Double Counting in Combining the Dynamical Mean Field Theory and the Density Functional Theory
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journal
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November 2015 |
Correlation Matrix Renormalization Theory: Improving Accuracy with Two-Electron Density-Matrix Sum Rules
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journal
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September 2016 |
Correlation matrix renormalization theory for correlated-electron materials with application to the crystalline phases of atomic hydrogen
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journal
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February 2018 |
Correlation matrix renormalization approximation for total-energy calculations of correlated electron systems
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journal
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January 2014 |
Efficient and accurate treatment of electron correlations with Correlation Matrix Renormalization theory
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journal
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August 2015 |
Correlation of Electrons in a Narrow s Band
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journal
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March 1965 |
New Functional Integral Approach to Strongly Correlated Fermi Systems: The Gutzwiller Approximation as a Saddle Point
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journal
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September 1986 |
Multiband Gutzwiller wave functions for general on-site interactions
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journal
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March 1998 |
Equivalence of Gutzwiller and slave-boson mean-field theories for multiband Hubbard models
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journal
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November 2007 |
Assessment of Gaussian-2 and density functional theories for the computation of enthalpies of formation
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journal
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January 1997 |
Molecule intrinsic minimal basis sets. I. Exact resolution of ab initio optimized molecular orbitals in terms of deformed atomic minimal-basis orbitals
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journal
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February 2004 |
Molecule intrinsic minimal basis sets. II. Bonding analyses for Si4H6 and Si2 to Si10
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journal
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February 2004 |
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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journal
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September 2017 |
Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen
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journal
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January 1989 |
Projector augmented-wave method
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journal
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December 1994 |
From ultrasoft pseudopotentials to the projector augmented-wave method
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journal
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January 1999 |
Accurate ab initio potential energy curve of F2. II. Core-valence correlations, relativistic contributions, and long-range interactions
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journal
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November 2007 |
The description of N 2 and F 2 potential energy surfaces using multireference coupled cluster theory
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journal
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January 1987 |
Full potential energy curve for N2 by the reduced multireference coupled-cluster method
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journal
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August 2008 |
Potential energy curves for P 2 and P 2 + constructed from a strictly N-representable natural orbital functional
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journal
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February 2016 |
Seniority number description of potential energy surfaces: Symmetric dissociation of water, N 2 , C 2 , and Be 2
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journal
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September 2015 |
Full configuration interaction potential energy curves for the X 1Σg+, B 1Δg, and B′ 1Σg+ states of C2: A challenge for approximate methods
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journal
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November 2004 |
First Principle Calculations of the Potential Energy Curves for Electronic States of the Lithium Dimer
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journal
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February 2014 |
Comparison of spectroscopic potentials and an a priori analytical function. The potential energy curve of the ground state of the sodium dimer, X 1Σg+ Na2
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journal
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March 2004 |
The electronic spectrum of F 2
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journal
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July 1976 |
Theoretical study of the UV photodissociation of Cl2: Potentials, transition moments, extinction coefficients, and Cl * /Cl branching ratio
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journal
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June 2004 |
Molecular Spectra and Molecular Structure
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book
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January 1979 |
The low‐lying states of hydrogen fluoride: Potential energy curves for the x 1 Σ + , 3 Σ + , 3 Π, and 1 Π states
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journal
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November 1976 |
Multiphoton Ionization and Fragmentation of Hydrogen Chloride: A Diatomic Still Good for a Surprise
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journal
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January 2011 |
Reducing Dzyaloshinskii-Moriya interaction and field-free spin-orbit torque switching in synthetic antiferromagnets
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journal
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May 2021 |
Electronic structure of AlFeN films exhibiting crystallographic orientation change from c- to a-axis with Fe concentrations and annealing effect
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journal
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February 2020 |
Molecular Spectra and Molecular Structure
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journal
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November 1929 |
Molecular Spectra and Molecular Structure
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journal
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October 1929 |
Gutzwiller density functional theory for correlated electron systems
|
text
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January 2007 |
Including many-body screening into self-consistent calculations: Tight-binding model studies with the Gutzwiller approximation
|
text
|
January 2011 |
Sign-problem-free quantum Monte Carlo of the onset of antiferromagnetism in metals
|
text
|
January 2012 |
Covalency in transition metal oxides within all-electron Dynamical Mean Field Theory
|
text
|
January 2013 |
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
|
text
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January 2017 |
Self-interaction correction in the LDA+U method
|
text
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January 2007 |
Multi-band Gutzwiller wave functions for general on-site interactions
|
text
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January 1997 |