Related papers: A new formula for the energy functionals E_k and i…
We present a substantial extension of our constraint-based approach for development of orbital-free (OF) kinetic-energy (KE) density functionals intended for the calculation of quantum-mechanical forces in multi-scale molecular dynamics…
A kinetic energy functional Ee was developed within the framework of the density-functional theory (DFT) based on the energy electron density for the purpose of realizing the orbital-free DFT. The functional includes the nonlocal term…
In this paper, we revisit the recent result of Luo, Xu, and Raina [Fractal Fract. 6 (3) (2022)] on an Erd\'{e}lyi-type integral for Saran's three-variable hypergeometric function $F_K$. We provide a new proof of this integral and derive an…
We explore a number of functional properties of the $q$-gamma function and a class of its quotients; including the $q$-beta function. We obtain formulas for all higher logarithmic derivatives of these quotients and give precise conditions…
The Hohenberg-Kohn (HK) theorem -- the bedrock of density functional theory (DFT) -- establishes a universal map from the external potential to the energy. It also relates the electron density and atomic forces to the variation of the…
We address the problem of interacting electrons in an external potential by introducing the occupied spectral density $\rho(\mathbf{r},\omega)$ as fundamental variable. First, we formulate the problem using an embedding framework, and prove…
Energy functionals of the Green's function can simultaneously provide spectral and thermodynamic properties of interacting electrons' systems. Though powerful in principle, these formulations need to deal with dynamical…
We obtain some basic partial differential operators connected with nonholomorphic automorphic forms on $\Gamma \backslash U(2, 1)/K$. We give the corresponding Eisenstein series of weight $k$ and automorphic Green functions of weight $k$.…
In this paper, we associate to each positive number k a new class of endomorphisms of the sheaf of germs of holomorphic functions on [-1,1] and prove the solvability in the Gevrey class G_k([-1,1]) of some linear functional equations…
This work deals with function theory on quantum complex hyperbolic spaces. The principal notions are expounded. We obtain explicit formulas for invariant integrals on `finite' functions on a quantum hyperbolic space and on the associated…
The energy levels of the Schr\"odinger equation under the Eckart-Hellmann potential (EHP) energy function are studied by the Nikiforov-Uvarov-Functional Analysis (NUFA) method. We obtained the analytic solution of the energy spectra and the…
We identify a set of "energy" functionals on the space of metrics in a given Kaehler class on a Calabi-Yau manifold, which are bounded below and minimized uniquely on the Ricci-flat metric in that class. Using these functionals, we recast…
We employ a recently formulated dequantization procedure to obtain an exact expression for the kinetic energy which is applicable to all kinetic-energy functionals. We express the kinetic energy of an N-electron system as the sum of an…
In this thesis we study energy forms. These are quadratic forms on the space of real-valued measurable $m$-a.e. determined functions $$E:L^0(m) \to [0,\infty],$$ which assign to a measurable function $f$ its energy $E(f)$. Their two…
New energy-density functionals (EDFs) inspired by effective-field theories (EFTs) have been recently proposed. The present work focuses on three of such functionals which were developed to produce satisfactory equations of state for nuclear…
Two equations are constructed which reflect, for fermions moving independently in a spherical harmonic potential, a differential virial theorem and a relation between the turning points of kinetic energy and particle densities. These…
Results for all elastic electroweak nucleon form factors are presented for the chiral constituent quark model based on Goldstone-boson-exchange dynamics. The calculations are performed in a covariant framework using the point-form approach…
We continue our solution of the inverse problem started by the first author in [Int. J. Mod. Phys. A 35, xxxx (2020), in production]. Additional potential functions for exactly solvable problems that correspond to the same energy spectrum…
Over the past decade we have developed Koopmans functionals, a computationally efficient approach for predicting spectral properties with an orbital-density-dependent functional framework. These functionals impose a generalized piecewise…
A framework for developing new approximate electronic structure methods is presented, in which the correlation energy of a many-electron system in the ground state is computed as in the single-reference second-order many-body perturbation…