Related papers: Ab-initio Gutzwiller method: first application to …
The journey of theoretical study on semiconductors is reviewed in a non-conventional way. We have started with the basic introduction of Hartree-Fock method and introduce the fundamentals of Density Functional Theory (DFT). From the oldest…
The Hohenberg-Kohn theorem of density functional theory (DFT) for the case of electrons interacting with an external magnetic field (that couples to spin only) is examined in more detail than previously. A unexpected generalization is…
A number of methods are discussed which may serve for a treatment of electron correlations in solids. When the electron correlations are relatively weak like in semiconductors or a number of ionic crystals one may start from a…
Local density approximation (LDA) to the density functional theory (DFT) has continuous derivative of total energy as a number of electrons function and continuous exchange-correlation potential, while in exact DFT both should be…
We consider a system of particles interacting via a purely repulsive, soft-core potential recently introduced to model effective pair interactions between dendrimers, which is expected to lead to the formation of crystals with multiple…
This chapter presents the development of a density functional theory (DFT)-based method for accurate, reliable treatment of various resonances in atoms. Many of these are known to be notorious for their strong correlation, proximity to more…
Density fitting is used throughout quantum chemistry to simplify the electron-electron interaction energy (EE). A fundamental property of quantum chemistry, and DFT in particular, is that a variational principle connects the EE to a…
One of the most promising techniques used for studying the electronic properties of materials is based on Density Functional Theory (DFT) approach and its extensions. DFT has been widely applied in traditional solid state physics problems…
Subsystem Density-Functional Theory (DFT) is an emerging technique for calculating the electronic structure of complex molecular and condensed phase systems. In this topical review, we focus on some recent advances in this field related to…
A benchmark ab initio and density functional (DFT) study has been carried out on the electron affinities of the first- and second-row atoms. The ab initio study involves basis sets of $spdfgh$ and $spdfghi$ quality, extrapolations to the…
Calculations combining density functional theory (DFT) and dynamical mean-field theory (DMFT) for transition metal (TM) oxides and similar compounds usually focus on improving the description of the TM $d$ states. Here, we emphasize the…
We present the theoretical derivation and numerical implementation of the linear response equations for relativistic quantum electrodynamical density functional theory (QEDFT). In contrast to previous works based on the Pauli-Fierz…
We report a new technique to determine the van der Waals coeffcients of lithium (Li) atoms based on the relativistic coupled-cluster theory. These quantities are determined using the imaginary parts of the scalar dipole and quadrupole…
In contrast to the original Kohn-Sham (KS) formalism, we propose a density functional theory (DFT) with fractional orbital occupations for the study of ground states of many-electron systems, wherein strong static correlation is shown to be…
The extension of the density functional theory (DFT) to include pairing correlations without formal violation of the particle-number conservation condition is described. This version of the theory can be considered as a foundation of the…
We resolve issues that have plagued reliable prediction of relative phase stability for solid-solutions and compounds. Due to its commercially important phase diagram, we showcase Al-Li system because historically density-functional theory…
A fast impurity solver for the dynamical mean field theory(DMFT) named Two Mode Approxi- mation (TMA) is proposed based on the Gutzwiller variational approach, which captures the main features of both the coherent and incoherent motion of…
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…
Electronic density of states (DOS) is a key factor in condensed matter physics and material science that determines the properties of metals. First-principles density-functional theory (DFT) calculations have typically been used to obtain…
While the traditional local-density approximation (LDA) cannot describe Mott insulators, {\it ab-initio} determination of the Hubbard $U$, for example, limits LDA-plus dynamical mean field theory (DMFT) approaches. Here, we attempt to…