Related papers: Explicitly Correlated Gaussian Basis Approach to P…
Fundamental bounds on quadratic electromagnetic metrics are formulated and solved via convex optimization. Both dual formulation and method-of-moments formulation of the electric field integral equation are used as key ingredients. The…
The description of weakly bound electronic states is especially difficult with atomic orbital basis sets. The diffuse atomic basis functions that are necessary to describe the extended electronic state generate significant linear…
By using the plane-wave expansion for the electromagnetic-field vector potential, transition matrix elements between the relativistic bound and unbound states of hydrogenic atoms were expressed explicitly in terms of finite series made of…
We present equations of motion (EOMs) for general time-dependent wave functions with exponentially parametrized biorthogonal basis sets. The equations are fully bivariational in the sense of the time-dependent bivariational principle…
The thermodynamic entropy of coarse-grained (CG) models stands as one of the most important properties for quantifying the missing information during the CG process and for establishing transferable (or extendible) CG interactions. However,…
Ensemble Density Functional Theory (EDFT) is a promising extension to Density Functional Theory (DFT) for calculating excited states. While Kohn-Sham eigenvalue differences underestimate gaps, EDFT has been shown to provide more accurate…
We extend previous work applying elementary matrix mechanics to one-dimensional periodic arrays (to generate energy bands) to two-dimensional arrays. We generate band structures for the square lattice "2D Kronig-Penney model" (square…
We use a simple system, the electron configuration in a Hydrogen-like atom, to demonstrate the importance of using a complete basis set to provide a proper quantum mechanical description. We first start with what might be considered a…
The moir\'e superlattice system provides an excellent platform for exploring various novel quantum phenomena. To theoretically tackle the diverse correlated and topological states emerging from moir\'e superlattices, one usually adopts an…
Understanding the structure of our universe and the distribution of matter is an area of active research. As cosmological surveys grow in complexity, the development of emulators to efficiently and effectively predict matter power spectra…
This article presents a general approach akin to domain-decomposition methods to solve a single linear PDE, but where each subdomain of a partitioned domain is associated to a distinct variational formulation coming from a mutually…
A simple and completely general representation of the exact exchange-correlation functional of density-functional theory is derived from the universal Lieb-Oxford bound, which holds for any Coulomb-interacting system. This representation…
Multicomponent methods are a conceptually simple way to include nuclear quantum effects into quantum chemistry calculations. In multicomponent methods, the electronic molecular orbitals are described using the linear combination of atomic…
Electromagnetic (EM) composites have stimulated tremendous fundamental and practical interests owing to their flexible electromagnetic properties and extensive potential engineering applications. Hence, it is necessary to systematically…
We present a concise, but systematic, review of the ergodicity issue in strongly correlated systems. After giving a brief historical overview, we analyze the issue within the Green's function formalism by means of the equations of motion…
Nonuniform background electromagnetic fields, once implemented in lattice quantum chromodynamics calculations of hadronic systems, provide a means to constrain a large class of electromagnetic properties of hadrons and nuclei, from their…
We propose theoretical approach based on combination of graph theory and generalized Ising model (GIM), which enables systematic determination of extremal structures for crystalline solids without any information about interactions or…
The direct transition-matrix approach to the description of the electric polarization of the quantum bound system of particles is used to determine the electric multipole polarizabilities of the hydrogen-like atoms. It is shown that in the…
In these lecture notes I give an elementary introduction to elliptic hypergeometric functions. I focus on motivating the main ideas and constructions, rather than giving a comprehensive survey. The lectures include a brief explanation of…
Strongly correlated electron systems require the development of new theoretical schemes in order to describe their unusual and unexpected properties. The usual perturbation schemes are inadequate and new concepts must be introduced. In our…