Complexity in Strongly Correlated Electronic Systems
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July 2005
Interacting Electrons: Theory and Computational Approaches
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June 2016
Correlated electrons in high-temperature superconductors
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July 1994
Advances in the Physics of High-Temperature Superconductivity
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April 2000
High-Temperature Cuprate Superconductors
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January 2010
High-temperature superconductivity
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May 2021
Superconductivity above 130 K in the Hg–Ba–Ca–Cu–O system
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May 1993
Low communication high performance ab initio density matrix renormalization group algorithms
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June 2021
Coupled-cluster impurity solvers for dynamical mean-field theory
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Efficient Implementation of Ab Initio Quantum Embedding in Periodic Systems: Density Matrix Embedding Theory
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Efficient Formulation of Ab Initio Quantum Embedding in Periodic Systems: Dynamical Mean-Field Theory
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Ab Initio Full Cell G W + DMFT for Correlated Materials
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Gaussian and plane-wave mixed density fitting for periodic systems
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October 2017
Recent developments in the P y SCF program package
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July 2020
Stripe order in the underdoped region of the two-dimensional Hubbard model
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Band-Structure Trend in Hole-Doped Cuprates and Correlation with T c max
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July 2001
Chemistry and structure of Hg-based superconducting Cu mixed oxides
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May 2002
Enhancement ofTcinHgBa2Ca2Cu3O8+δby fluorination
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January 2001
Two-Orbital Model Explains the Higher Transition Temperature of the Single-Layer Hg-Cuprate Superconductor Compared to That of the La-Cuprate Superconductor
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July 2010
Scaling of the transition temperature of hole-doped cuprate superconductors with the charge-transfer energy
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November 2012
Apical Charge Flux-Modulated In-Plane Transport Properties of Cuprate Superconductors
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October 2018
Effect of electron correlation on the electronic structure and spin-lattice coupling of high- T c cuprates: Quantum Monte Carlo calculations
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September 2014
Ab initio Quantum Monte Carlo Calculations of Spin Superexchange in Cuprates: The Benchmarking Case of Ca 2 CuO 3
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July 2014
Renormalization from density-functional theory to strong-coupling models for electronic states in Cu-O materials
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June 1990
Accurate Prediction of Large Antiferromagnetic Interactions in High- T c HgBa 2 Ca n − 1 Cu n O 2 n + 2 + δ ( n = 2 , 3 ) Superconductor Parent Compounds
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February 2000
Antiferromagnetic ground state of La 2 CuO 4 : A parameter-free ab initio description
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September 2018
Combined density functional and dynamical cluster quantum Monte Carlo calculations of the three-band Hubbard model for hole-doped cuprate superconductors
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July 2008
Strength of correlations in electron- and hole-doped cuprates
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June 2010
Doping asymmetry and striping in a three-orbital CuO 2 Hubbard model
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November 2015
First-principles treatment of Mott insulators: linearized QSGW+DMFT approach
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July 2016
Many-Body Electronic Structure of NdNiO 2 and CaCuO 2
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June 2020
Orbital structure of the effective pairing interaction in the high-temperature superconducting cuprates
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March 2021
Quantum Embedding Theories
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November 2016
Dynamical mean-field theory of strongly correlated fermion systems and the limit of infinite dimensions
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January 1996
Electronic structure calculations with dynamical mean-field theory
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August 2006
Systematically improvable multiscale solver for correlated electron systems
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March 2015
Density Matrix Embedding: A Simple Alternative to Dynamical Mean-Field Theory
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November 2012
A Practical Guide to Density Matrix Embedding Theory in Quantum Chemistry
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May 2016
Cluster size convergence of the density matrix embedding theory and its dynamical cluster formulation: A study with an auxiliary-field quantum Monte Carlo solver
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January 2017
Dynamical Screening in Correlated Electron Materials
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April 2010
Coupled-cluster theory in quantum chemistry
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February 2007
Coupled Cluster as an Impurity Solver for Green’s Function Embedding Methods
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September 2019
Ab initio quantum chemistry using the density matrix renormalization group
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March 1999
Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy
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January 2005
Influence of apical oxygen on the extent of in-plane exchange interaction in cuprate superconductors
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August 2017
Preparation and optical properties of single-crystalline CaCuO2 thin films with infinite layer structure
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October 2004
Low-energy theory of the t − t ′ − t ″ − U Hubbard model at half-filling: Interaction strengths in cuprate superconductors and an effective spin-only description of La 2 CuO 4
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June 2009
Unusual Dynamic Charge Correlations in Simple-Tetragonal HgBa 2 CuO 4 + δ
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June 2020
Gaussian-Based Coupled-Cluster Theory for the Ground-State and Band Structure of Solids
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February 2017
Solutions of the Two-Dimensional Hubbard Model: Benchmarks and Results from a Wide Range of Numerical Algorithms
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December 2015
Ground-state phase diagram of the square lattice Hubbard model from density matrix embedding theory
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January 2016
Ground-state phase diagram of the three-band Hubbard model from density matrix embedding theory
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November 2020
Finite-temperature density matrix embedding theory
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February 2020
Spectral functions of strongly correlated extended systems via an exact quantum embedding
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April 2015
A real-time extension of density matrix embedding theory for non-equilibrium electron dynamics
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February 2018
Intrinsic Atomic Orbitals: An Unbiased Bridge between Quantum Theory and Chemical Concepts
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October 2013
Local Treatment of Electron Correlation
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October 1993
Projected density matrix embedding theory with applications to the two-dimensional Hubbard model
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Many – Body Methods in Chemistry and Physics
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January 2009
Density matrix formulation for quantum renormalization groups
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Density-matrix algorithms for quantum renormalization groups
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October 1993
The density-matrix renormalization group in the age of matrix product states
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January 2011
Accuracy of the density-matrix renormalization-group method
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June 1996
Highly correlated calculations with a polynomial cost algorithm: A study of the density matrix renormalization group
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March 2002
Neél Order in Square and Triangular Lattice Heisenberg Models
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September 2007
The ab-initio density matrix renormalization group in practice
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January 2015
Localized Atomic and Molecular Orbitals
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July 1963
Charge, bond order and valence in the AB initio SCF theory
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May 1983
A simple measure of electron localization in atomic and molecular systems
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May 1990
Classification of chemical bonds based on topological analysis of electron localization functions
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October 1994
A fast intrinsic localization procedure applicable for a b i n i t i o and semiempirical linear combination of atomic orbital wave functions
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May 1989
Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study
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January 1998
Density-functional theory and strong interactions: Orbital ordering in Mott-Hubbard insulators
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August 1995
Band theory and Mott insulators: Hubbard U instead of Stoner I
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July 1991
Electronic correlation effects in transition-metal sulfides
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February 2003
Orbital density functional as a means to restore the discontinuities in the total-energy derivative and the exchange–correlation potential
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February 2007
Subspace Representations in Ab Initio Methods for Strongly Correlated Systems
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September 2011
Oxygen dependence of the crystal structure of HgBa 2 CuO 4 + δ and its relation to superconductivity
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July 1995
Structure, doping and superconductivity in HgBa2CaCu2O6+δ (Tc ⩽ 128 K)
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October 1993
Single crystals of Hg1−xPbxBa2Can−1CunO2n+2+δ and infinite-layer CaCuO2. synthesis at gas pressure 10 kbar, properties and structure
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December 1994
Spin Waves and Electronic Interactions in La 2 CuO 4
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June 2001
Numerical simulations and magnetism
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January 2011
Linear spin wave theory for single-Q incommensurate magnetic structures
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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
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September 2017
Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium
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Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
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Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
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October 1996
From ultrasoft pseudopotentials to the projector augmented-wave method
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Energy-adjustedab initio pseudopotentials for the second and third row transition elements
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Pseudopotential approaches to Ca, Sr, and Ba hydrides. Why are some alkaline earth MX 2 compounds bent?
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January 1991
Optimized accurate auxiliary basis sets for RI-MP2 and RI-CC2 calculations for the atoms Rb to Rn
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January 2007
Projector augmented-wave method
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Generalized Gradient Approximation Made Simple
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Rationale for mixing exact exchange with density functional approximations
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An algorithm for large scale density matrix renormalization group calculations
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The Density Matrix Renormalization Group in Quantum Chemistry
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May 2011
Spin-adapted density matrix renormalization group algorithms for quantum chemistry
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Electronic structure of HgBa 2 Ca n −1 Cu n O 2 n +2 ( n = 1, 2, 3) superconductor parent compounds from periodic hybrid density functional theory
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Putting error bars on the Ab Initio theoretical estimates of the magnetic coupling constants: The parent compounds of superconducting cuprates as a case study
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Doping dependence of the magnetic excitations in La 2 − x Sr x CuO 4
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Enhancement of superexchange due to synergetic breathing and hopping in corner-sharing cuprates
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Comment on “Apical Charge Flux-Modulated In-Plane Transport Properties of Cuprate Superconductors”
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