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Use of density-functional theory in a $\Delta$self-consistent field framework result in both the ground- and two lowest electronicly excited states of the NaCl and LiCl. The accuracy of this method is confirmed using a multi-configuration…
The calculation of self-energy corrections to the electron bands of a metal requires the evaluation of the intraband contribution to the polarizability in the small-q limit. When neglected, as in standard GW codes for semiconductors and…
Experiments show that at even denominator fractions (EDFs) ($\nu=1/2, 3/4, 3/2$,...) the two-dimensional electron gas in a strong magnetic field becomes compressible, has no energy gap, and demonstrates the presence of an ostensible Fermi…
We use density functional theory (DFT) to investigate the electronic structure and chemical properties of gold nanoparticles. Different structural families of clusters are compared. For up to 60 atoms we optimize structures using DFT-based…
In order to obtain a reasonably accurate and easily implemented approach to many-electron calculations, we will develop a new Density Functional Theory (DFT). Specifically, we derive an approximation to electron density, the first term of…
Effective field theory (EFT) methods are applied to density functional theory (DFT) as part of a program to systematically go beyond mean-field approaches to medium and heavy nuclei. A system of fermions with short-range, natural…
Electronic band structures and the Fermi energy provide essential information for understanding the electronic properties of solids. In semiconductors, the Fermi energy level is determined by the donor and acceptor concentrations. For…
Calculations of ground-state and excited-state properties of materials have been one of the major goals of condensed matter physics. Ground-state properties of solids have been extensively investigated for several decades within the…
We present exact explicit analytical results describing the exact ground state of four electrons in a two dimensional square Hubbard cluster containing 16 sites taken with periodic boundary conditions. The presented procedure, which works…
Choosing optimal representation methods of atomic and electronic structures is essential when machine learning properties of materials. We address the problem of representing quantum states of electrons in a solid for the purpose of machine…
A method is presented, which employs the density matrix renormalization group technique in order to construct exact ground state exchange correlation functionals for models of correlated electron systems coupled to external reservoirs. The…
What are the ground states of an interacting, low-density electron system? In the absence of disorder, it has long been expected that as the electron density is lowered, the exchange energy gained by aligning the electron spins should…
Building on previous work of the authors, we here derive the weak coupling asymptotics to order $\gamma^2$ of the ground state energy of the delta-function Fermi gas. We use a method that can be applied to a large class of finite…
The purpose of this paper is to derive sharp asymptotics of the ground state energy for the heavy atoms and molecules in the relativistic settings, with the self-generated magnetic field, and, in particular, to derive relativistic Scott…
In [Phys. Rev. Lett. 128, 013001 (2022)] a novel ground state method was proposed. It has been suggested that this $i$-DMFT would be a method within one-particle reduced density matrix functional theory (DMFT), capable of describing…
We describe a simple method to find the ground state energy without calculating the expectation value of the Hamiltonian in the time-evolving block decimation algorithm with tensor network states. For example, we consider quantum…
The electronic density of states (DOS) quantifies the distribution of the energy levels that can be occupied by electrons in a quasiparticle picture, and is central to modern electronic structure theory. It also underpins the computation…
Using a finite-size scaling method, we calculate the localization properties of a disordered two-dimensional electron system in the presence of a random magnetic field. Below a critical energy $E_c$ all states are localized and the…
Exact ground-state properties are presented by combining the diagonalization in the Fock space (and taking all hopping integrals and all two-site interactions) with the ab initio optimization of the Wannier functions. Electrons are…
Accurate rational approximations of the Fermi-Dirac distribution are a useful component in many numerical algorithms for electronic structure calculations. The best known approximations use $O( \log (\beta \Delta) \log (\epsilon^{-1}))$…