Calculating X-ray Absorption Spectra of Open-Shell Molecules with the Unrestricted Algebraic-Diagrammatic Construction Scheme for the Polarization Propagator
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September 2014 |
Coupled cluster response functions
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September 1990 |
Perturbative triples correction for the equation-of-motion coupled-cluster wave functions with single and double substitutions for ionized states: Theory, implementation, and examples
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September 2009 |
Many-Body Effects in Valence and Core Photoionization of Molecules
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January 1980 |
Method of moments approach and coupled cluster theory
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journal
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January 1991 |
Simulating X-ray Spectroscopies and Calculating Core-Excited States of Molecules
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April 2018 |
Second order many‐body perturbation approximations to the coupled cluster Green’s function
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January 1995 |
Origin of satellite structure in the valence x-ray photoelectron spectrum of CO: A theoretical study
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April 1977 |
Complete breakdown of the quasiparticle picture for inner valence electrons
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October 1977 |
Coupled-cluster representation of Green function employing modified spectral resolutions of similarity transformed Hamiltonians
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September 2014 |
Green’s Function Coupled-Cluster Approach: Simulating Photoelectron Spectra for Realistic Molecular Systems
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June 2018 |
One-body Green's function for atoms and molecules: theory and application
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February 1975 |
Application of an equation-of-motion coupled cluster method including higher-order corrections to potential energy surfaces of radicals
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November 1999 |
Partial third‐order quasiparticle theory: Comparisons for closed‐shell ionization energies and an application to the Borazine photoelectron spectrum
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May 1996 |
Core-level electronic spectra in ADC(2) approximation for polarization propagator: Carbon monoxide and nitrogen molecules
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May 2000 |
What happens when several closely lying electronic states interact through nuclear motion?
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March 1982 |
Inner-shell photoionisation in molecules: the nitrogen case
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October 1980 |
Spin-conserving and spin-flipping equation-of-motion coupled-cluster method with triple excitations
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August 2005 |
Inner-shell photoionisation in molecules: the carbon monoxide case
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journal
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May 1983 |
Theoretical K ‐shell ionization spectra of N 2 and CO by a fourth‐order Green’s function method
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December 1987 |
One-particle many-body Green’s function theory: Algebraic recursive definitions, linked-diagram theorem, irreducible-diagram theorem, and general-order algorithms
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journal
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July 2017 |
A new approach to approximate equation-of-motion coupled cluster with triple excitations
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September 2016 |
Molecular ionization energies and ground- and ionic-state properties using a non-Dyson electron propagator approach
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October 2005 |
Review of biorthogonal coupled cluster representations for electronic excitation
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July 2009 |
A simple correction to final state energies of doublet radicals described by equation-of-motion coupled cluster theory in the singles and doubles approximation
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journal
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May 1996 |
Many-body theory of core holes
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journal
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July 1980 |
The algebraic diagrammatic construction scheme for the polarization propagator for the calculation of excited states
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journal
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September 2014 |
Coupled cluster Green function: Model involving single and double excitations
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journal
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April 2016 |
Calculation of properties with the coupled-cluster method
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journal
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January 1977 |
A table of absolute core-electron binding-energies for gaseous atoms and molecules
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journal
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January 1980 |
Communication: Towards ab initio self-energy embedding theory in quantum chemistry
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journal
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December 2015 |
Ab initio electron propagator methods: Applications to nucleic acids fragments and metallophthalocyanines
- Zakrzewski, Viatcheslav G.; Dolgounitcheva, Olga; Zakjevskii, Alexander V.
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International Journal of Quantum Chemistry, Vol. 110, Issue 15
https://doi.org/10.1002/qua.22836
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journal
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August 2010 |
New algorithms for iterative matrix-free eigensolvers in quantum chemistry
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journal
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December 2014 |
Green's function approach to the direct perturbation calculation of the excitation energies of closed shell fermion systems
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journal
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January 1974 |
Iterative and non-iterative triple excitation corrections in coupled-cluster methods for excited electronic states: the EOM-CCSDT-3 and EOM-CCSD(T̃) methods
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journal
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August 1996 |
Similarity-transformed equation-of-motion vibrational coupled-cluster theory
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journal
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February 2018 |
Electronic Structure and Spectroscopy of Nucleic Acid Bases: Ionization Energies, Ionization-Induced Structural Changes, and Photoelectron Spectra
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journal
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November 2010 |
General-Order Many-Body Green’s Function Method
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journal
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March 2015 |
Theoretical Aspects of Ionization Potentials and Photoelectron Spectroscopy: A Green's Function Approach
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book
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January 2007 |
A simple scheme for the direct calculation of ionization potentials with coupled-cluster theory that exploits established excitation energy methods
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journal
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November 1999 |
Interplay of Jahn–Teller and pseudo‐Jahn–Teller vibronic dynamics in the benzene cation
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journal
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August 1988 |
Theoretical Fine Spectroscopy with SAC-CI Method: Outer- and Inner-Valence Ionization Spectra of CO and N2
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journal
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January 2005 |
Towards a full CCSDT model for electron correlation
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journal
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October 1985 |
Equation-of-motion coupled-cluster methods for ionized states with an approximate treatment of triple excitations
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journal
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April 2005 |
A theoretical and experimental study of the near edge X-ray absorption fine structure (NEXAFS) and X-ray photoelectron spectra (XPS) of nucleobases: Thymine and adenine
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journal
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May 2008 |
Self-consistent second-order Green’s function perturbation theory for periodic systems
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journal
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February 2016 |
The GW approximation: content, successes and limitations: The GW approximation
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December 2017 |
Algebraic propagator approaches and intermediate-state representations. II. The equation-of-motion methods for N , N ±1, and N ±2 electrons
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journal
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April 1996 |
Dynamical mean-field theory for correlated electrons
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journal
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November 2011 |
Quasiparticle energy spectra of isolated atoms from coupled-cluster singles and doubles (CCSD): Comparison with exact CI calculations
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journal
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July 2018 |
Band structures in coupled-cluster singles-and-doubles Green’s function (GFCCSD)
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journal
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May 2018 |
Comparison of Green’s functions for transition metal atoms using self-energy functional theory and coupled-cluster singles and doubles (CCSD)
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journal
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June 2018 |
Vertical Ionization Energies of Adenine and 9-Methyl Adenine †
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journal
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December 2009 |
High-energy photoelectron C 1s and O 1s shake-up spectra of CO
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journal
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November 1987 |
Inner valence satellite structure in high resolution X-ray excited photoelectron spectra of N 2 and CO
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journal
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August 1991 |
NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations
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journal
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September 2010 |
Consequences of electron correlation for XPS binding energies: Representative case for C(1s) and O(1s) XPS of CO
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journal
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October 2016 |
The CC3 model: An iterative coupled cluster approach including connected triples
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journal
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February 1997 |
A nondiagonal, renormalized extension of partial third-order quasiparticle theory: Comparisons for closed-shell ionization energies
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journal
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January 1998 |
Dynamical mean-field theory from a quantum chemical perspective
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journal
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March 2011 |
Study of the molecular structure, ionization spectrum, and electronic wave function of 1,3-butadiene using electron momentum spectroscopy and benchmark Dyson orbital theories
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journal
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September 2006 |
Generalized Self-Energy Embedding Theory
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journal
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May 2017 |
Properties of advanced coupled-cluster Green's function
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journal
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July 2017 |
Coupled cluster approach to the single-particle Green's function
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journal
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March 1992 |
The two-particle-hole Tamm-Dancoff approximation (2ph-TDA) equations for closed-shell atoms and molecules
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journal
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June 1978 |
The second-order approximate coupled cluster singles and doubles model CC2
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journal
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September 1995 |
Energy-Specific Equation-of-Motion Coupled-Cluster Methods for High-Energy Excited States: Application to K -edge X-ray Absorption Spectroscopy
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journal
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August 2015 |
The method of moments of coupled-cluster equations and the renormalized CCSD[T], CCSD(T), CCSD(TQ), and CCSDT(Q) approaches
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journal
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July 2000 |
Valence and inner-valence shell dissociative photoionization of CO in the 26–33 eV range. II. Molecular-frame and recoil-frame photoelectron angular distributions
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journal
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March 2012 |
Higher-order equation-of-motion coupled-cluster methods for ionization processes
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journal
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August 2006 |
Multimode Molecular Dynamics Beyond the Born-Oppenheimer Approximation
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book
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January 2007 |
On the accuracy of ionization potentials calculated by Green’s functions
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journal
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January 1999 |
Asymmetric-Lanczos-Chain-Driven Implementation of Electronic Resonance Convergent Coupled-Cluster Linear Response Theory
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journal
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April 2012 |
The observation of “forbidden” transitions in He II photoelectron spectra
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journal
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January 1974 |
Coupled cluster Green's function method: Working equations and applications
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journal
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October 1993 |
Non-iterative triple excitations in equation-of-motion coupled-cluster theory for electron attachment with applications to bound and temporary anions
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journal
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January 2018 |
Computational methods for the one-particle green's function
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journal
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April 1984 |
Strong Correlation Effects in inner Valence Ionization of N2 AND CO
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journal
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November 1977 |
Coupled-cluster Green's function: Analysis of properties originating in the exponential parametrization of the ground-state wave function
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journal
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December 2016 |
Electron propagator theory: an approach to prediction and interpretation in quantum chemistry: Electron propagator theory
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journal
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September 2012 |
Dynamical mean-field theory from a quantum chemical perspective
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text
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January 2010 |
Truncated Configuration Interaction expansions as solvers for correlated quantum impurity models and dynamical mean field theory
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text
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January 2012 |
Systematically improvable multi-scale solver for correlated electron systems
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text
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January 2014 |
Optical potential from first principles
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text
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January 2016 |
Generalized self-energy embedding theory
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text
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January 2017 |
Quasiparticle energy spectra of isolated atoms from coupled-cluster singles and doubles (CCSD): Comparison with exact CI calculations
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text
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January 2018 |
Comparison of Green's functions for transition metal atoms using self-energy functional theory and coupled-cluster singles and doubles (CCSD)
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text
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January 2018 |
Band structures in coupled-cluster singles-and-doubles Green's function (GFCCSD)
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text
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January 2018 |
All-electron self-consistent GW approximation: Application to Si, MnO, and NiO
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text
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January 2003 |
Quasiparticle Self-Consistent GW Theory
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text
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January 2005 |
A continuous-time solver for quantum impurity models
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text
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January 2005 |
Hybridization expansion impurity solver: General formulation and application to Kondo lattice and two-orbital models
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text
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January 2006 |