Skip to main content
U.S. Department of Energy
Office of Scientific and Technical Information

Exploring Coupled Cluster Green’s Function as a Method for Treating System and Environment in Green’s Function Embedding Methods

Journal Article · · Journal of Chemical Theory and Computation
 [1];  [2];  [1]
  1. Department of Chemistry, University of Michigan, Ann Arbor, Michigan 48109, United States
  2. Department of Physics, University of Michigan, Ann Arbor, Michigan 48109, United States

Not provided.

Research Organization:
US Department of Energy (USDOE), Washington, DC (United States). Office of Science, Basic Energy Sciences (BES)
Sponsoring Organization:
USDOE
OSTI ID:
1981879
Journal Information:
Journal of Chemical Theory and Computation, Vol. 18, Issue 2; ISSN 1549-9618
Publisher:
American Chemical Society
Country of Publication:
United States
Language:
English

References (64)

Second-order perturbation theory with a CASSCF reference function journal July 1990
Second‐order perturbation theory with a complete active space self‐consistent field reference function journal January 1992
Introduction of n -electron valence states for multireference perturbation theory journal June 2001
Dynamical mean-field theory of strongly correlated fermion systems and the limit of infinite dimensions journal January 1996
Electronic structure calculations with dynamical mean-field theory journal August 2006
Dynamical Mean-Field Theory for Quantum Chemistry journal March 2011
Dynamical mean-field theory from a quantum chemical perspective journal March 2011
Communication: Towards ab initio self-energy embedding theory in quantum chemistry journal December 2015
Density functional plus dynamical mean-field theory of the spin-crossover molecule Fe(phen) 2 (NCS) 2 journal June 2015
Rigorous Ab Initio Quantum Embedding for Quantum Chemistry Using Green’s Function Theory: Screened Interaction, Nonlocal Self-Energy Relaxation, Orbital Basis, and Chemical Accuracy journal September 2016
Generalized Self-Energy Embedding Theory journal May 2017
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 journal September 2017
Diatomic molecule as a testbed for combining DMFT with electronic structure methods such as G W and DFT journal April 2017
First-principles calculations of the electronic structure and spectra of strongly correlated systems: dynamical mean-field theory journal September 1997
Toward a predictive theory of correlated materials journal July 2018
Systematically improvable multiscale solver for correlated electron systems journal March 2015
Finite temperature quantum embedding theories for correlated systems journal February 2017
Self-Energy Embedding Theory (SEET) for Periodic Systems journal November 2018
Ab initio self-energy embedding for the photoemission spectra of NiO and MnO journal August 2020
UHF natural orbitals for defining and starting MC‐SCF calculations journal April 1988
Extending the ASS1ST Active Space Selection Scheme to Large Molecules and Excited States journal July 2020
autoCAS : A Program for Fully Automated Multiconfigurational Calculations journal June 2019
Measuring orbital interaction using quantum information theory journal April 2006
Entanglement Measures for Single- and Multireference Correlation Effects journal October 2012
Automation of Active Space Selection for Multireference Methods via Machine Learning on Chemical Bond Dissociation journal March 2020
Truncated configuration interaction expansions as solvers for correlated quantum impurity models and dynamical mean-field theory journal October 2012
Many-Body Perturbation Theory and Coupled Cluster Theory for Electron Correlation in Molecules journal October 1981
Coupled Cluster as an Impurity Solver for Green’s Function Embedding Methods journal September 2019
Coupled-cluster representation of Green function employing modified spectral resolutions of similarity transformed Hamiltonians journal September 2014
Coupled-cluster impurity solvers for dynamical mean-field theory journal September 2019
Approximate Green’s Function Coupled Cluster Method Employing Effective Dimension Reduction journal April 2019
Efficient Formulation of Ab Initio Quantum Embedding in Periodic Systems: Dynamical Mean-Field Theory journal November 2019
Ab Initio Full Cell G W + DMFT for Correlated Materials journal April 2021
Direct Comparison of Many-Body Methods for Realistic Electronic Hamiltonians journal February 2020
Extended dynamical mean-field theory and GW method journal August 2002
First-Principles Approach to the Electronic Structure of Strongly Correlated Systems: Combining the G W Approximation and Dynamical Mean-Field Theory journal February 2003
When strong correlations become weak: Consistent merging of G W and DMFT journal November 2016
Multitier self-consistent G W + EDMFT journal September 2017
Variational Total Energies from Φ- and Ψ- Derivable Theories journal March 1999
Self-consistent solution of the Dyson equation for atoms and molecules within a conserving approximation journal April 2005
Communication: The description of strong correlation within self-consistent Green's function second-order perturbation theory journal June 2014
Fractional charge and spin errors in self-consistent Green’s function theory journal May 2015
Local Hamiltonians for quantitative Green's function embedding methods journal November 2014
Self-consistent second-order Green’s function perturbation theory for periodic systems journal February 2016
Exploring connections between statistical mechanics and Green’s functions for realistic systems: Temperature dependent electronic entropy and internal energy from a self-consistent second-order Green’s function journal November 2016
Efficient Temperature-Dependent Green’s Functions Methods for Realistic Systems: Compact Grids for Orthogonal Polynomial Transforms journal January 2016
Combining Density Functional Theory and Green’s Function Theory: Range-Separated, Nonlocal, Dynamic, and Orbital-Dependent Hybrid Functional journal October 2017
Chebyshev polynomial representation of imaginary-time response functions journal August 2018
New Method for Calculating the One-Particle Green's Function with Application to the Electron-Gas Problem journal August 1965
The GW method journal March 1998
Quasiparticle Self-Consistent G W Theory journal June 2006
Fully self-consistent GW calculations for atoms and molecules journal October 2006
Fully self-consistent G W and quasiparticle self-consistent G W for molecules journal April 2014
Benchmark of GW Approaches for the GW 100 Test Set journal September 2016
Fully self-consistent GW self-energy of the electron gas journal January 1998
Temperature and bath size in exact diagonalization dynamical mean field theory journal December 2011
Correlated electron pseudopotentials for 3d-transition metals journal February 2015
Testing the Green's function coupled cluster singles and doubles impurity solver on real materials within the framework of self-energy embedding theory journal April 2021
Coupled cluster approach to the single-particle Green's function journal March 1992
Compressing Green's function using intermediate representation between imaginary-time and real-frequency domains journal July 2017
P y SCF: the Python-based simulations of chemistry framework : The PySCF program
  • Sun, Qiming; Berkelbach, Timothy C.; Blunt, Nick S.
  • Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 8, Issue 1 https://doi.org/10.1002/wcms.1340
journal September 2017
Resolution-of-identity approach to Hartree–Fock, hybrid density functionals, RPA, MP2 and GW with numeric atom-centered orbital basis functions journal May 2012
Gaussian and plane-wave mixed density fitting for periodic systems journal October 2017
Natural molecular orbitals: limits of a Lowdin's conjecture journal March 2017