Related papers: Dealing with the exponential wall in electronic st…

Using a novel self-consistent implementation of Hedin's GW perturbation theory we calculate space and energy dependent self-energy for a number of materials. We find it to be local in real space and rapidly convergent on second-- to third--…

Within the framework of density functional perturbation theory (DFPT), we implement and test a novel "metric wave" response-function approach. It consists in the reformulation of an acoustic phonon perturbation in the curvilinear frame that…

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…

This thesis describes the development of the density matrix embedding theory (DMET) and its applications to lattice strongly correlated electron problems, including a review of DMET theory and algorithms (Ch 2), investigation of finite size…

We develop a general methodology for numerical computations of electromagnetic (EM) fields and forces in matter, based on solving the macroscopic Maxwell's equations in real space and adopting the Maxwell Stress Tensor formalism. Our…

A quantitative description of the excited electronic states of point defects and impurities is crucial for understanding materials properties, and possible applications of defects in quantum technologies. This is a considerable challenge…

Recently a novel approach to find approximate exchange-correlation functionals in density-functional theory (DFT) was presented (U. Mordovina et. al., JCTC 15, 5209 (2019)), which relies on approximations to the interacting wave function…

A critical challenge for density functional theory (DFT) in practice is its limited ability to treat static electron correlation, leading to errors in its prediction of charges, multiradicals, and reaction barriers. Recently, we combined…

Electronic structure is ubiquitously obtained via density functional theory (DFT), where the charge density plays a central role. This work presents EdenGNN (Equivariant Density Graph Neural Network), a machine learning (ML) charge density…

The phenomenon of electrowetting, i.e., the dependence of the macroscopic contact angle of a fluid on the electrostatic potential of the substrate, is analyzed in terms of the density functional theory of wetting. It is shown that…

We develop a full-wave electromagnetic (EM) theory for calculating the multipole decomposition in two-dimensional (2-D) structures consisting of isolated, arbitrarily shaped, inhomogeneous, anisotropic cylinders or a collection of such. To…

We describe procedures to obtain the electronic structure of disordered systems using either tight binding like models or quite directly from ab inito density functional band structure calculations. The band structure is calculated using…

Nowadays pseudopotential density-functional theory calculations constitute the standard approach to tackle solid-state electronic problems. These rely on distributed pseudopotential tables that were built from all-electron atomic…

Partition Density Functional Theory (P-DFT) is a density embedding method that partitions a molecule into fragments by minimizing the sum of fragment energies subject to a local density constraint and a global electron-number constraint. To…

Density matrix embedding theory (DMET) is a quantum embedding theory for strongly correlated systems. From a computational perspective, one bottleneck in DMET is the optimization of the correlation potential to achieve self-consistency,…

The notion of exponential Dowling structures is introduced, generalizing Stanley's original theory of exponential structures. Enumerative theory is developed to determine the M\"obius function of exponential Dowling structures, including a…

Density functional theory (DFT) provides a theoretical framework for efficient and fairly accurate calculations of the electronic structure of molecules and crystals. The main features of density functional theory are described and DFT…

Ensemble Density Functional Theory (EDFT) is a generalization of ground-state Density Functional Theory (GS DFT), which is based on an exact formal theory of finite collections of a system's ground and excited states. EDFT in various forms…

When a molecule dissociates, the exact Kohn-Sham (KS) and Pauli potentials may form step structures. Reproducing these steps correctly is central for the description of dissociation and charge-transfer processes in density functional theory…

The main goal of electronic structure methods is to solve the Schroedinger equation for the electrons in a molecule or solid, to evaluate the resulting total energies, forces, response functions and other quantities of interest. In this…