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

Discontinuous changes in the electronic structure upon infinitesimal changes to the Hamiltonian are demonstrated. Remarkably, these are revealed in one and two electron molecular systems if the realm of the nuclear charge is extended to be…

Forty-five years after the point de d\'epart [1] of density functional theory, its applications in chemistry and the study of electronic structures keep steadily growing. However, the precise form of the energy functional in terms of the…

Time-dependent density functional theory (TDDFT) is a standard approach for calculating optical excitations of molecules and solids, while ensemble DFT (EDFT) is a promising alternative under development. We introduce ensemble TDDFT…

Broadly speaking, the calculation of core spectra such as electron energy loss spectra (EELS) at the level of density functional theory (DFT) usually relies one of two approaches: conceptually more complex but computationally efficient…

Density functional theory (DFT) is the de facto approach for predicting self-consistent-field electronic structures of ground-state configurations of complex atoms, molecules, and solids and providing their property data for materials…

Discretizing an analytic function on a uniform real-space grid is often done via a straightforward collocation method. This is ubiquitous in all areas of computational physics and quantum chemistry. An example in Density Functional Theory…

We have performed {\it ab initio} calculations for a series of energetic solids to explore their structural and electronic properties. To evaluate the ground state volume of these molecular solids, different dispersion correction methods…

A new proof is given of the existence of the solution to electromagnetic (EM) wave scattering problem for an impedance body of an arbitrary shape. The proof is based on the elliptic systems theory and elliptic estimates for the solutions of…

Density functional theory has become the workhorse of quantum physics, chemistry, and materials science. Within these fields, a broad range of applications needs to be covered. These applications range from solids to molecular systems, from…

Finite-field calculations in periodic insulators are technically and conceptually challenging, due to fundamental problems in defining polarization in extended solids. While significant progress has been made recently with the establishment…

The derivative discontinuity is a key concept in electronic structure theory in general and density functional theory in particular. The electronic energy of a quantum system exhibits derivative discontinuities with respect to different…

The energy density functional (EDF) method is currently the only microscopic theoretical approach able to tackle the entire nuclear chart. Nevertheless, it suffers from limitations resulting from its empirical character and deteriorating…

We present a computationally efficient approach to perform large-scale all-electron density functional theory calculations by enriching the classical finite element basis with compactly supported atom-centered numerical basis functions that…

Entropic Dynamics (ED) is a framework in which Quantum Mechanics is derived as an application of entropic methods of inference. In ED the dynamics of the probability distribution is driven by entropy subject to constraints that are codified…

Density Functional Theory (DFT) is widely used for atomistic simulations. However, its reach stays limited due to several limitations such as lack of accurate exchange-correlation functional, requirement of costly O(N 3) diagonalization…

In this paper, we investigate the problem of electromagnetic (EM) wave scattering by one and many small perfectly conducting bodies and present a numerical method for solving it. For the case of one body, the problem is solved for a body of…

We propose a novel numerical algorithm for computing the electronic structure related eigenvalue problem of incommensurate systems. Unlike the conventional practice that approximates the system by a large commensurate supercell, our…

Density functional theory (DFT) is an indispensable ab initio method in both quantum chemistry and condensed matter physics. Based on recent advancements in reduced density matrix functional theory (RDMFT), a variant of DFT that is believed…

The representation of solutions of Maxwell's equations as superpositions of scalar wavelets with vector coefficients developed earlier is generalized to wavelets with polarization, which are matrix-valued. The construction proceeds in four…

We present an alternative to the Kohn-Sham formulation of density functional theory for the ground-state properties of strongly interacting electronic systems. The idea is to start from the limit of zero kinetic energy and systematically…