Gutzwiller density functional theory for correlated electron systems

Abstract

We develop a new density functional theory (DFT) and formalism for correlated electron systems by taking as reference an interacting electron system that has a ground state wavefunction which obeys exactly the Gutzwiller approximation for all one particle operators. The solution of the many electron problem is mapped onto the self-consistent solution of a set of single particle Schroedinger equations analogous to standard DFT-LDA calculations.

4 pages

References in corpus (4)

• Electronic Structure Calculations with Dynamical Mean-Field Theory: A Spectral Density Functional Approach
• Multi-band Gutzwiller wave functions for general on-site interactions
• Combined local-density and dynamical mean field theory calculations for the compressed lanthanides Ce, Pr, and Nd
• Ab-initio Gutzwiller method: first application to Plutonium

Cited by in corpus (48)

• Ultrafast optical spectroscopy of strongly correlated materials and high-temperature superconductors: a non-equilibrium approach
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• Efficient implementation of the Gutzwiller variational method
• Emergent Bloch Excitations in Mott Matter
• Correlated materials design: prospects and challenges
• Orbital Dependent Electronic Masses in Ce Heavy Fermion Materials studied via Gutzwiller Density Functional Theory
• A comparative study of the electronic and magnetic properties of BaFe_2As_2 and BaMn_2As_2 using the Gutzwiller approximation
• Spin-orbit coupling in ferromagnetic Nickel
• Quantum-embedding description of the Anderson lattice model with the ghost Gutzwiller Approximation
• No-go theorem for the description of Mott phenomena with conventional Density Functional Theory methods
• Critical role of electronic correlations in determining crystal structure of transition metal compounds
• Gutzwiller Density Functional Theory: a formal derivation and application to ferromagnetic nickel
• Including many-body screening into self-consistent calculations: Tight-binding model studies with the Gutzwiller approximation
• Rigorous symmetry adaptation of multiorbital rotationally invariant slave-boson theory with application to Hund's rules physics
• The Hubbard model beyond the two-pole approximation: a Composite Operator Method study
• Comparison of two approaches for the treatment of Gutzwiller variational wave functions
• Thermodynamics of the $\alpha$-$\gamma$ transition in cerium studied by an LDA + Gutzwiller method
• Time-Dependent Gutzwiller Theory for Multiband Hubbard Models
• Numerical minimisation of Gutzwiller energy functionals
• Finite-Temperature Gutzwiller Approximation from Time-Dependent Variational Principle
• Interplay of Coulomb interaction and spin-orbit coupling
• Mott transition in a metallic liquid - Gutzwiller molecular dynamics simulations
• Quantum fluctuations beyond the Gutzwiller approximation
• Gutzwiller variational wave function for multi-orbital Hubbard models in finite dimensions
• Operatorial formulation of the ghost rotationally-invariant slave-Boson theory
• Derivation of the Ghost Gutzwiller Approximation from Quantum Embedding principles: the Ghost Density Matrix Embedding Theory
• The time-dependent Gutzwiller theory for multi-band Hubbard models
• Renormalized quasiparticles, topological monopoles and superconducting line nodes in heavy fermion CeTX${}_3$ compounds
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• Quasi-particle bands and structural phase transition of iron from Gutzwiller Density-Functional Theory
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• Boson Slave Solver (BoSS) v1.1
• Exchange couplings for Mn ions in CdTe: validity of spin models for dilute magnetic II-VI semiconductors
• DFT+DMFT with natural atomic orbital projectors
• Charge self-consistent density functional theory plus ghost rotationally-invariant slave-boson theory for correlated materials
• Local bottom-up effective theory of non-local electronic interactions
• One-step approach to ARPES from strongly correlated solids: a Mott-Hubbard system
• Energy Landscape analysis of metal-insulator transitions: theory and application to Ca${}_2$RuO${}_4$, $R$NiO${}_3$ and their heterostructures
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• Active Learning approach to simulations of Strongly Correlated Matter with the Ghost Gutzwiller Approximation
• Approximation schemes for the study of multi-band Gutzwiller wave functions
• General linear correction method for DFT+X energy: application to U-M (M=Al, Ga, In) alloys under high pressure
• Phase transitions of correlated systems from graph neural networks with quantum embedding techniques
• Strong parameter renormalization from optimum lattice model orbitals
• RTGW2020: A powerful implementation of DFT + Gutzwiller method
• Linear Foundation Model for Quantum Embedding: Data-Driven Compression of the Ghost Gutzwiller Variational Space
• Measurements of electronic band structure in CeCoGe${}_3$ by angle-resolved photoemission spectroscopy