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For fast and accurate calculations of band gaps of solids, we present an {\it ab initio} method that extends the density functional theory plus on-site Hubbard interaction (DFT+$U$) to include inter-site Hubbard interaction ($V$). This…
Accurate determination of electronic properties of correlated oxides remains a significant challenge for computational theory. Traditional Hubbard-corrected density functional theory (DFT+U) frequently encounters limitations in precisely…
We investigate the DFT+U approach as a viable solution to describe the low-lying states of ligated and unligated iron heme complexes. Besides their central role in organometallic chemistry, these compounds represent a paradigmatic case…
We present recent advances in Density Functional Theory (DFT) for applications to the field of quantum transport, with particular emphasis on transport through strongly correlated systems. We review the foundations of the popular…
We present an approach to the DFT+U method (Density Functional Theory + Hubbard model) within which the computational effort for calculation of ground state energies and forces scales linearly with system size. We employ a formulation of…
The Mott insulator provides an excellent foundation for exploring a wide range of strongly correlated physical phenomena, such as high-temperature superconductivity, quantum spin liquid, and colossal magnetoresistance. A Mott insulator with…
This thesis develops a general theoretical and numerical framework for achieving high-contrast atom interferometry based on double Bragg diffraction (DBD). While DBD offers intrinsic symmetry, reduced sensitivity to internal-state…
We study the electronic structure and dynamical correlations in antiferromagnetic BiFeO$_3$, a prototypical room-temperature multiferroic, using a variety of static and dynamical first-principles methods. Conventional static Hubbard…
We formulate the on-site occupation dependent exchange correlation energy and effective potential of hybrid functionals for localized states and connect them to the on-site correction term of the DFT+U method. Our derivation provides a…
A simplified density functional theory (DFT) method for charged adsorbates on an ultrathin, insulating film supported by a metal substrate is developed and presented. This new method is based on a previous DFT development that uses a…
We present a new paradigm for the design of exchange-correlation functionals in density-functional theory. Electron pairs are correlated explicitly by means of the recently developed second order Bethe-Goldstone equation (BGE2) approach.…
We investigate the infinite-dimensional two-orbital Hubbard model at arbitrary band fillings. By means of the self-energy functional approach, we discuss the stability of the metallic state in the systems with same and different bandwidths.…
A new density functional theory (DFT) exchange-correlation functional for the exploration of reaction mechanisms is proposed. This new functional, denoted BMK (Boese-Martin for Kinetics), has an accuracy in the 2 kcal/mol range for…
We present the theory and implementation of a fully variational wave function -- density functional theory (DFT) hybrid model, which is applicable to many cases of strong correlation. We denote this model the multiconfigurational…
Using Monte Carlo generators of the PYTHIA model for hadron-hadron collisions and a multi-phase transport (AMPT) model for nucleus-nucleus collisions, the longitudinal boost-invariance of charge balance function and its transverse momentum…
We introduce an efficient finite-element approach for large-scale real-space pseudopotential density functional theory (DFT) calculations incorporating noncollinear magnetism and spin-orbit coupling. The approach, implemented within the…
Ideal density-functional approximations (DFAs) should account for dynamic, static, and nondynamic correlation. While common DFAs struggle with the latter two, the Ziegler-Rauk-Baerends-Daul multiplet sum method (MSM) provides a pragmatic…
Flatband systems form a new class of materials that challenge the conventional wisdom of transport. The intrinsically strong electronic correlations combined with the vanishing kinetic energy scale suggest a sensitive dependence of…
The present work proposes to use density-functional theory (DFT) to correct for the basis-set error of wave-function theory (WFT). One of the key ideas developed here is to define a range-separation parameter which automatically adapts to a…
The one-particle Green function of a many-electron system is traditionally formulated within the self-energy picture. A different formalism was recently proposed, in which the self-energy is replaced by a dynamical exchange-correlation…