Related papers: Multiconfiguration electron density function for t…

We investigate the feasibility of analyzing deep inelastic structure functions in Hamiltonian formalism by combining the light-front BJL limit of high energy amplitudes and the Fock space (multi-parton) description of hadrons. This study is…

Many-electron systems at substantial finite temperatures and densities present a major challenge to density functional theory. Very little is known about the free-energy behavior over the temperature range of interest, for example, in the…

A general procedure for the optimization of atomic density-fitting basis functions is designed with the balance between accuracy and numerical stability in mind. Given one-electron wavefunctions and energies, weights are assigned to the…

We derive a nonsymmetrized 8-band effective-mass Hamiltonian for quantum-dot heterostructures (QDHs) in Burt's envelope-function representation. The 8x8 radial Hamiltonian and the boundary conditions for the Schroedinger equation are…

We performed first-principles density functional theory (DFT) and GW calculations to investigate electronic structures of bulk and few-layer PdSe2. We obtained the quasiparticle band structure of bulk PdSe2, and the obtained energy gap…

We study Density Functional Theory models for systems which are translationally invariant in some directions, such as a homogeneous 2-d slab in the 3-d space. We show how the different terms of the energy are modified and we derive reduced…

The spectral density function describes the second-order properties of a stationary stochastic process on $\mathbb{R}^d$. This paper considers the nonparametric estimation of the spectral density of a continuous-time stochastic process…

The quest for an approximate yet accurate kinetic energy density functional is central to the development of orbital-free density functional theory. While a recipe for closed-shell systems has been proposed earlier, we have shown that it…

We extend our ensemble density functional approach to quantum Hall systems to include non-collinear spins to study charge-spin textures in inhomogeneous quantum Hall systems. We have studied the edge reconstruction in quantum dots at unit…

We present a density difference based analysis for a range of orbital--dependent Kohn--Sham functionals. Results for atoms, some members of the neon isoelectronic series and small molecules are reported and compared with ab initio…

The structural properties of additive binary hard-sphere mixtures are addressed as a follow-up of a previous paper [S. Pieprzyk et al., Phys. Rev. E 101, 012117 (2020)]. The so-called rational-function approximation method and an approach…

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.…

A recently proposed approach for performing electronic-structure calculations on crystalline insulators in terms of localized orthogonal orbitals is applied to the oxides of lithium and sodium, Li2O and Na2O. Cohesive energies, lattice…

We derive a non-empirical, orbital-free density functional for the total energy of interacting electrons in two dimensions. The functional consists of a local formula for the interaction energy, where we follow the lines introduced by Parr…

A double-atom partitioning of the molecular one-electron density matrix is used to describe atoms and bonds. All calculations are performed in Hilbert space. The concept of atomic weight functions (familiar from Hirshfeld analysis of the…

We present a systematic, quasi-automated methodology for generating electronic models in the framework of second-principles density functional theory (SPDFT). This approach enables the construction of accurate and computationally efficient…

Multipole moments are the first order responses of the energy to spatial derivatives of the electric field strength. The quality of density functional theory (DFT) prediction of molecular multipole moments thus characterizes errors in…

Multi-configurational approaches yield universal wave function parameterizations that can qualitatively well describe electronic structures along reaction pathways. For quantitative results, multi-reference perturbation theory is required…

The general procedure underlying Hartree-Fock and Kohn-Sham density functional theory calculations consists in optimizing orbitals for a self-consistent solution of the Roothaan-Hall equations in an iterative process. It is often ignored…

Some of the most spectacular failures of density-functional and Hartree-Fock theories are related to an incorrect description of the so-called static electron correlation. Motivated by recent progress on the N-representability problem of…