相关论文: A Nonlocal Functional Promoting Low-Discrepancy Po…
Electron energy filtering has been suggested as a promising way to improve the power factor and enhance the ZT figure of merit of thermoelectric materials. In this work we explore the effect that reduced dimensionality has on the success of…
We bound an exponential sum that appears in the study of irregularities of distribution (the low-frequency Fourier energy of the sum of several Dirac measures) by geometric quantities: a special case is that for all $\left\{ x_1, \dots,…
The kinetic energy (KE) kernel, which is defined as the second order functional derivative of the KE functional with respect to density, is the key ingredient to the construction of KE models for orbital free density functional theory…
By invoking a divide-and-conquer strategy, subsystem DFT dramatically reduces the computational cost of large-scale, \textit{ab-initio} electronic structure simulations of molecules and materials. The central ingredient setting subsystem…
This note summarizes the motivation for extending current density-functional theory to include nonlocal one-electron potentials, and proposes methodology for practical calculations. The theoretical model, orbital functional theory, has been…
In this paper we prove a version of the Fountain Theorem for a class of nonsmooth functionals that are sum of a $C^1$ functional and a convex lower semicontinuous functional, and also a version of a theorem due to Heinz for this class of…
We show that quasi-minimizers of non-homogeneous energy functionals on metric measure spaces are locally H\"older continuous and satisfy the Harnack inequality. We assume that the spaces are doubling and support a Poincar\'e inequality. The…
A mathematical framework is constructed for the sum of the lowest N eigenvalues of a potential. Exactness is illustrated on several model systems (harmonic oscillator, particle in a box, and Poschl-Teller well). Its order-by-order…
Let $\mathbb C$ be the complex plane, $E$ be a measurable subset in a segment $[0, R]$ of the positive semiaxis $\mathbb R^+$, $u\not\equiv -\infty$ be a subharmonic function on $\mathbb C$. The main result of this article is an upper…
We establish a new monotonicity formula for minimizers of the Mumford-Shah functional in planar domains. Our formula follows the spirit of Bucur-Luckhaus, but works with the David-L\'eger entropy instead of the energy. Interestingly, this…
We present a novel route to constructing cost-efficient semi-empirical approximations for the non-additive kinetic energy in subsystem density functional theory. The developed methodology is based on the use of Slater determinants composed…
We introduce a weak asymptotic version of nonlinear contraction, termed \emph{asymptotic pointwise contraction}. For a mapping on a metric space, this notion requires the existence of a sequence of functions that dominate the distances…
Rigorous mathematical foundations of density functional theory are revisited, with some use of infinitesimal (nonstandard) methods. A thorough treatment is given of basic properties of internal energy and ground-state energy functionals…
A topological measure on a locally compact space is a set function on open and closed subsets which is finitely additive on the collection of open and compact sets, inner regular on open sets, and outer regular on closed sets. Almost all…
Realizing the potential for predictive density functional calculations of matter under extreme conditions depends crucially upon having an exchange-correlation (XC) free energy functional accurate over a wide range of state conditions.…
Density functional theory stems from the Hohenberg-Kohn-Sham-Mermin (HKSM) theorem in the grand canonical ensemble (GCE). However, as recent work shows, although its extension to the canonical ensemble (CE) is not straightforward, work in…
To explore the applicability of orbital-free density functional theory (OF-DFT) in nuclear physics, we perform a systematic benchmark of 36 one-point kinetic energy density functionals, which are originally developed for electron systems in…
We study the following nonlinear and nonlocal elliptic equation in~$\R^n$ $$ (-\Delta)^s u = \epsilon\,h\,u^q + u^p \ {\mbox{ in }}\R^n, $$ where~$s\in(0,1)$, $n>2s$, $\epsilon>0$ is a small parameter, $p=\frac{n+2s}{n-2s}$, $q\in(0,1)$,…
Combining the ideas of Riesz $s$-energy and $\log$-energy, we introduce the so-called $s,\log^t$-energy. In this paper, we investigate the asymptotic behaviors for $N,t$ fixed and $s$ varying of minimal $N$-point $s,\log^t$-energy constants…
The ground state polaron potential of 1D lattice of two-level molecules with spinless electrons and two Einstein phonon modes with quantum phonon-assisted transitions between the levels is found anharmonic in phonon displacements. The…