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During the last decade, ab initio methods to calculate electronic structure of materials based on hybrid functionals are increasingly becoming widely popular. In this Letter, we show that, in the case of small gap transition metal oxides,…
State-specific approximations can provide an accurate representation of challenging electronic excitations by enabling relaxation of the electron density. While state-specific wave functions are known to be local minima or saddle points of…
A new efficient numerical algorithm for interacting fermion systems is proposed and examined in detail. The ground state is expressed approximately by a linear combination of numerically chosen basis states in a truncated Hilbert space. Two…
We discuss the local density approximation approach to calculating the ground state energy of a one-dimensional Fermi gas containing a single impurity, and compare the results with exact numerical values that we have for up to 11 particles…
Elucidation of the mechanism for optical spin initialization of point defects in solids in the context of quantum applications requires an accurate description of the excited electronic states involved. While variational density functional…
We calculate the momentum distribution of the Fermi liquid phase of the homogeneous, two-dimensional electron gas. We show that, close to the Fermi surface, the momentum distribution of a finite system with $N$ electrons approaches its…
In this paper, we study 1-d random Schr\"odinger operators on a finite interval with Dirichlet boundary conditions. We are interested in the approximation of the ground state energy using the minimum of the effective potential. For the 1-d…
The optimized effective potential (OEP) method is a promising technique for calculating the ground state properties of a system within the density functional theory. However, it is not widely used as its computational cost is rather high…
The electron-electron interactions affect the low-energy excitations of an electronic system and induce deformations of the Fermi surface. These effects are especially important in anisotropic materials with strong correlations, such as…
We discuss high-order calculations in perturbative effective field theory for fermions at low energy scales. The Fermi-momentum or $k_{\rm F} a_s$ expansion for the ground-state energy of the dilute Fermi gas is calculated to fourth order,…
We calculate the ground state energies of a system of two dipolar fermions trapped in a harmonic oscillator potential. The dipoles are assumed to be aligned parallel to each other. We perform the calculations of ground state energy as a…
We extend density matrix embedding theory to periodic systems, resulting in an electronic band structure method for solid-state materials. The electron correlation can be captured by means of a local impurity model using various choices of…
We examine whether essence and quantitative aspects of electronic excitation spectra are correctly captured by an effective low-energy model constructed from an {\em ab initio} downfolding scheme. A global electronic structure is first…
We study the effect of electron-electron interaction on the one-particle density of states (\emph{DOS}) $\rho^{(d)}(\epsilon,T)$ of low-dimensional disordered metals near Fermi energy within the framework of the finite temperature…
This article is concerned with the numerical solution of subspace optimization problems, consisting of minimizing a smooth functional over the set of orthogonal projectors of fixed rank. Such problems are encountered in particular in…
We have used the variational and diffusion quantum Monte Carlo methods to calculate the energy, pair correlation function, static structure factor, and momentum density of the ground state of the two-dimensional homogeneous electron gas. We…
An exact arithmetic, memory efficient direct solution method for finite element method (FEM) computations is outlined. Unlike conventional black-box or low-rank direct solvers that are opaque to the underlying physical problem, the proposed…
Deep learning techniques have opened a new venue for electronic structure theory in recent years. In contrast to traditional methods, deep neural networks provide much more expressive and flexible wave function ansatz, resulting in better…
Using density functional theory and many-body perturbation theory within a GW approximation, we calculate the electronic structure of a metal-molecule interface consisting of benzene diamine (BDA) adsorbed on Au(111). Through direct…
We construct an effective field theory, a two-dimensional two-component metallic system described by a model with two Fermi surfaces ("pockets"). This model describes a translationally invariant metallic system with two types of fermions,…