Related papers: First-Principles Theory of the Momentum-Dependent …
We have extended the momentum-dependent local-ansatz (MLA) wavefunction method to the first-principles version using the tight-binding LDA+U Hamiltonian for the description of correlated electrons in the real system. The MLA reduces to the…
The wavefunction method provides us with a useful tool to describe electron correlations in solids at the ground state. In this paper we review the recent development of the momentum-dependent local ansatz wavefunction (MLA). It is…
Momentum dependent local-ansatz (MLA) wavefunction describes accurately electron correlations from the weak to intermediate Coulomb interaction regimes. We point out that the MLA can describe the correlations from the weak to strong Coulomb…
We have developed a first-principles local ansatz wavefunction approach with momentum-dependent variational parameters on the basis of the tight-binding LDA+U Hamiltonian. The theory goes beyond the first-principles Gutzwiller approach and…
Momentum dependent local-ansatz wavefunction approach (MLA) to the correlated electron systems in solids has been further developed to solve best a self-consistent equation for variational parameters at non half-filling. With use of the…
The first principles momentum dependent local ansatz wavefunction method (MLA) has been extended to the ferromagnetic state by introducing spin-dependent variational parameters. The theory is applied to the ferromagnetic Fe, Co, and Ni. It…
The variational theory of momentum dependent local-ansatz (MLA) has been generalized by introducing a hybrid (HB) wavefunction as a starting wavefunction, whose potential can flexibly change from the Hartree-Fock type to the alloy-analogy…
A new wavefunction which improves the Gutzwiller-type local ansatz method has been proposed to describe the correlated electron system. The ground-state energy, double occupation number, momentum distribution function, and quasiparticle…
Momentum-dependent local ansatz (MLA) wavefunction approach to correlated electrons in solids has been extended to the quasiparticle excited states on the basis of the Fermi liquid picture. The quasiparticle energy is derived from the…
The ground-state properties of iron-group transition metals from Sc to Cu have been investigated on the basis of the first-principles momentum dependent local ansatz (MLA) theory. Correlation energy gain is found to show large values for Mn…
A recently developed dynamical mean-field theory in the iterated perturbation theory approximation was used as a basis for construction of the "first principles" calculation scheme for investigating electronic structure of strongly…
The momentum distribution function (MDF) bands of iron-group transition metals from Sc to Cu have been investigated on the basis of the first-principles momentum dependent local ansatz wavefunction method. It is found that the MDF for $d$…
We present a novel approach to calculate the effective exchange interaction parameters based on the realistic electronic structure of correlated magnetic crystals in local approach with the frequency dependent self energy. The analog of…
We design a quantum molecular dynamics method for strongly correlated electron metals. The strong electronic correlation effects are treated within a real-space version of the Gutzwiller variational approximation (GA), which is suitable for…
Recent high resolution Compton scattering experiments clearly reveal that there are fundamental limitations to the conventional local density approximation (LDA) based description of the ground state electron momentum density (EMD) in…
We present a scalable machine learning (ML) model to predict local electronic properties such as on-site electron number and double occupation for disordered correlated electron systems. Our approach is based on the locality principle, or…
We give a detailed description of a recently proposed first principles approach to the electronic structure of strongly correlated materials. The method combines the GW approximation with dynamical mean field theory. It is designed to…
The theoretical understanding of emergent phenomena in quantum materials is one of the greatest challenges in condensed matter physics. In contrast to simple materials such as noble metals and semiconductors, macroscopic properties of…
We introduce in detail our newly developed \textit{ab initio} LDA+Gutzwiller method, in which the Gutzwiller variational approach is naturally incorporated with the density functional theory (DFT) through the "Gutzwiller density functional…
Combining the density functional theory (DFT) and the Gutzwiller variational approach, a LDA+Gutzwiller method is developed to treat the correlated electron systems from {\it ab-initio}. All variational parameters are self-consistently…