Density-Matrix Embedding Theory Study of the One-Dimensional Hubbard–Holstein Model
|
journal
|
February 2019 |
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 |
Ground-state phase diagram of the square lattice Hubbard model from density matrix embedding theory
|
journal
|
January 2016 |
Projected density matrix embedding theory with applications to the two-dimensional Hubbard model
|
journal
|
August 2019 |
Recovering hidden Bloch character: Unfolding electrons, phonons, and slabs
|
journal
|
February 2013 |
wannier90: A tool for obtaining maximally-localised Wannier functions
|
journal
|
May 2008 |
Strongly Correlated Materials: Insights From Dynamical Mean-Field Theory
|
journal
|
March 2004 |
Density Matrix Embedding: A Simple Alternative to Dynamical Mean-Field Theory
|
journal
|
November 2012 |
From ultrasoft pseudopotentials to the projector augmented-wave method
|
journal
|
January 1999 |
Multiconfiguration Self-Consistent Field and Multireference Configuration Interaction Methods and Applications
|
journal
|
December 2011 |
Maximally localized generalized Wannier functions for composite energy bands
|
journal
|
November 1997 |
Applications of DFT + DMFT in Materials Science
|
journal
|
July 2019 |
Density functional theory and the band gap problem
|
journal
|
March 1985 |
Resolution of the Band Gap Prediction Problem for Materials Design
|
journal
|
March 2016 |
One-body Green's function for atoms and molecules: theory and application
|
journal
|
February 1975 |
Electronic excitations: density-functional versus many-body Green’s-function approaches
|
journal
|
June 2002 |
Electron correlation in solids via density embedding theory
|
journal
|
August 2014 |
Density-functional calculations of defect formation energies using the supercell method: Brillouin-zone sampling
|
journal
|
June 2005 |
Periodic density functional embedding theory for complete active space self-consistent field and configuration interaction calculations: Ground and excited states
|
journal
|
January 2002 |
Multiconfigurational Self-Consistent Field Theory with Density Matrix Embedding: The Localized Active Space Self-Consistent Field Method
|
journal
|
November 2018 |
Ab initiomolecular dynamics for liquid metals
|
journal
|
January 1993 |
Visualizing electronic structures of quantum materials by angle-resolved photoemission spectroscopy
|
journal
|
August 2018 |
Angle-Resolved Photoemission Studies of Quantum Materials
|
journal
|
March 2012 |
Density-Functional Theory of the Energy Gap
|
journal
|
November 1983 |
Partial third‐order quasiparticle theory: Comparisons for closed‐shell ionization energies and an application to the Borazine photoelectron spectrum
|
journal
|
May 1996 |
Thermodynamics of Small Systems
|
journal
|
June 1962 |
Unfolding First-Principles Band Structures
|
journal
|
May 2010 |
Gaussian-Based Coupled-Cluster Theory for the Ground-State and Band Structure of Solids
|
journal
|
February 2017 |
Orbital Optimization in the Active Space Decomposition Model
|
journal
|
July 2015 |
Physical Content of the Exact Kohn-Sham Orbital Energies: Band Gaps and Derivative Discontinuities
|
journal
|
November 1983 |
Self-Consistent Equations Including Exchange and Correlation Effects
|
journal
|
November 1965 |
Angle-resolved photoemission studies of the cuprate superconductors
|
journal
|
April 2003 |
Density‐functional thermochemistry. III. The role of exact exchange
|
journal
|
April 1993 |
Toward a predictive theory of correlated materials
|
journal
|
July 2018 |
Density Matrix Embedding: A Strong-Coupling Quantum Embedding Theory
|
journal
|
February 2013 |
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
|
journal
|
July 1996 |
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
|
journal
|
January 1988 |
Combining GW calculations with exact-exchange density-functional theory: an analysis of valence-band photoemission for compound semiconductors
|
journal
|
January 2005 |
Intrinsic Atomic Orbitals: An Unbiased Bridge between Quantum Theory and Chemical Concepts
|
journal
|
October 2013 |
Predicting Band Gaps with Hybrid Density Functionals
|
journal
|
October 2016 |
Implementation of the projector augmented-wave LDA+U method: Application to the electronic structure of NiO
|
journal
|
December 2000 |
Challenges for Density Functional Theory
|
journal
|
December 2011 |
A real-time extension of density matrix embedding theory for non-equilibrium electron dynamics
|
journal
|
February 2018 |
Special points for Brillouin-zone integrations
|
journal
|
June 1976 |
Natural Spin‐Orbitals and Generalized Overlap Amplitudes
|
journal
|
April 1970 |
Localized Magnetic States in Metals
|
journal
|
October 1961 |
Electronic Structure: Basic Theory and Practical Methods, by Richard M. Martin: Scope: graduate level textbook. Level: theoretical materials scientists/condensed matter physicists/computational chemists
|
journal
|
January 2011 |
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
|
journal
|
October 1996 |
Density functional theory in materials science: Density functional theory in materials science
|
journal
|
January 2013 |
Toward Computational Materials Design: The Impact of Density Functional Theory on Materials Research
|
journal
|
September 2006 |
Can Density Matrix Embedding Theory with the Complete Activate Space Self-Consistent Field Solver Describe Single and Double Bond Breaking in Molecular Systems?
|
journal
|
February 2018 |
Correlated electrons in high-temperature superconductors
|
journal
|
July 1994 |
Direct calculation of ionization energies: I. Closed shells† Supported by the Swedish Natural Sciences Research Council.
|
journal
|
October 1973 |
Separable dual-space Gaussian pseudopotentials
|
journal
|
July 1996 |
Inhomogeneous Electron Gas
|
journal
|
November 1964 |
Topological quantum chemistry
|
journal
|
July 2017 |
Electronic properties of linear carbon chains: Resolving the controversy
|
journal
|
March 2014 |
Using SCF metadynamics to extend density matrix embedding theory to excited states
|
journal
|
July 2019 |
Bootstrap Embedding for Molecules
|
journal
|
June 2019 |
Density matrix embedding theory for interacting electron-phonon systems
|
journal
|
August 2016 |
Dynamical mean-field theory of strongly correlated fermion systems and the limit of infinite dimensions
|
journal
|
January 1996 |
Performance of Bootstrap Embedding for long-range interactions and 2D systems
|
journal
|
February 2017 |
Strongly Correlated Materials
|
journal
|
August 2012 |
Metal-Insulator Transition
|
journal
|
October 1968 |
Bootstrap embedding: An internally consistent fragment-based method
|
journal
|
August 2016 |
Rationale for mixing exact exchange with density functional approximations
|
journal
|
December 1996 |
Spin-State Ordering in Metal-Based Compounds Using the Localized Active Space Self-Consistent Field Method
|
journal
|
August 2019 |
Communication: Active-space decomposition for molecular dimers
|
journal
|
July 2013 |
Communication: Active space decomposition with multiple sites: Density matrix renormalization group algorithm
|
journal
|
December 2014 |
A general method to obtain well localized Wannier functions for composite energy bands in linear combination of atomic orbital periodic calculations
|
journal
|
December 2001 |
Implementation and performance of the frequency-dependent method within the PAW framework
|
journal
|
July 2006 |
Projection-Based Correlated Wave Function in Density Functional Theory Embedding for Periodic Systems
|
journal
|
March 2018 |
A Practical Guide to Density Matrix Embedding Theory in Quantum Chemistry
|
journal
|
May 2016 |