相关论文: A Nonlocal Functional Promoting Low-Discrepancy Po…

We train a neural network as the universal exchange-correlation functional of density-functional theory that simultaneously reproduces both the exact exchange-correlation energy and potential. This functional is extremely non-local, but…

Intrinsic location functional is a large class of random locations containing locations that one may encounter in many cases, e.g., the location of the path supremum/infimum over a given interval, the first/last hitting time, etc. It has…

We prove the existence of similar and multi-similar point configurations (or simplexes) in sets of fractional Hausdorff measure in Euclidean space. These results can be viewed as variants, for thin sets, of theorems for sets of positive…

Due to efficient scaling with electron number N, density functional theory (DFT) is widely used for studies of large molecules and solids. Restriction of an exact mean-field theory to local potential functions has recently been questioned.…

In this paper, we extend the class of strongly $E$-preinvex and strongly $E$-invex functions to quasi strongly $E$-preinvex, quasi strongly $E$-invex and pseudo strongly $E$-invex functions. Some nontrivial suitable examples have been…

Let $L$ be the Euclidean functional with $p$-th power-weighted edges. Examples include the sum of the $p$-th power-weighted lengths of the edges in minimal spanning trees, traveling salesman tours, and minimal matchings. Motivated by the…

Self-interactions (SIs) are a major problem in density functional approximations and the source of serious divergence from experimental results. Here, we propose to optimize density functional total energies in terms of the effective local…

We investigate transient nonlinear localization, namely the self-excitation of energy bursts in an atomic lattice at finite temperature. As a basic model we consider the diatomic Lennard-Jones chain. Numerical simulations suggest that the…

Let A_N be an N-point distribution in the unit square in the Euclidean plane. We consider the Discrepancy function D_N(x) in two dimensions with respect to rectangles with lower left corner anchored at the origin and upper right corner at…

The aim of this article is to develop the regularity theory for parabolic equations driven by nonlocal operators associated with nonsymmetric forms. H\"older regularity and weak Harnack inequalities are proved using extensions of recently…

We present a novel method for calculating the fundamental gap. To this end, reduced-density-matrix-functional theory is generalized to fractional particle number. For each fixed particle number, $M$, the total energy is minimized with…

We consider a family of random locations, called intrinsic location functionals, of periodic stationary processes. This family includes but is not limited to the location of the path supremum and first/last hitting times. We first show that…

This article is about hyperelastic deformations of plates (planar domains) which minimize a neohookean type energy. Particularly, we investigate a stored energy functional introduced by J.M. Ball in his seminal paper "Global invertibility…

We prove that certain nonlocal functionals defined on partitions made of measurable sets Gamma-converge to a local functional modeled on the perimeter in the sense of De Giorgi. Those nonlocal functionals involve generalized surface tension…

A random local function defined by a $d$-ary predicate $P$ is one where each output bit is computed by applying $P$ to $d$ randomly chosen bits of its input. These represent natural distributions of instances for constraint satisfaction…

Exhausters are families of compact, convex sets which provide minmax or maxmin representations of positively homogeneous functions and they are efficient tools for the study of nonsmooth function. Upper and lower exhausters of positively…

We develop a systematic approach to construct energy functionals of the one-particle reduced density matrix (1RDM) for equilibrium systems at finite temperature. The starting point of our formulation is the grand potential $\Omega…

We introduce a non-equilibrium density-functional theory of local temperature and associated local energy density that is suited for the study of thermoelectric phenomena. The theory rests on a local temperature field coupled to the…

This paper proposes a tractable family of remainder-form mixed-monotone decomposition functions that are useful for over-approximating the image set of nonlinear mappings in reachability and estimation problems. Our approach applies to a…

We define a notion of Morse function and establish Morse theory-like theorems over offsets of any compact set in a Euclidean space at regular values of their distance function. Using non-smooth analysis and tools from geometric measure…