相关论文: Laboratory Density Functionals

Nuclear density functional theory is the prevalent theoretical framework for accurately describing nuclear properties at the scale of the entire chart of nuclides. Given an energy functional and a many-body scheme (e.g., single- or…

Non-covalent interactions are essential in the description of soft matter, including materials of technological importance and biological molecules. In density-functional theory, common approaches fail to describe dispersion forces, an…

A microscopic framework of nuclear energy density functionals is reviewed, which establishes a direct relation between low-energy QCD and nuclear structure, synthesizing effective field theory methods and principles of density functional…

The central quantity of density functional theory is the so-called exchange-correlation functional. This quantity encompasses all non-trivial many-body effects of the ground-state and has to be approximated in any practical application of…

Density Functional Theory relies on universal functionals characteristic of a given system. Those functionals in general are different for the electron gas and for jellium (electron gas with uniform background). However, jellium is…

Using a central limit theorem for arrays of interacting quantum systems, we give analytical expressions for the density of states and the partition function at finite temperature of such a system, which are valid in the limit of infinite…

We present a graphical approach to understanding the degeneracy, density of states, and cumulative state number for some simple quantum systems. By taking advantage of basic computing operations we define a straightforward procedure for…

A recently proposed convolution technique for the calculation of local density of states is described more thouroughly and new results of its application are presented. For separable systems the exposed method allows to construct the ldos…

By combining the upper and lower bounds to the free energy as given by the Gibbs inequality for two systems with the same intermolecular interactions but with external fields differing from each other only in a finite region of space Gamma,…

We study a particular class of relativistic nuclear energy density functionals in which only nucleon degrees of freedom are explicitly used in the construction of effective interaction terms. Short-distance (high-momentum) correlations, as…

Faithful representations of atomic environments and general models for regression can be harnessed to learn electron densities that are close to the ground state. One of the applications of data-derived electron densities is to orbital-free…

We develop a direct derivation for the primary contribution to the vibrational polarizability for molecules, clusters and other finite systems. The vibrational polarizability is then calculated within the generalized gradient approximation…

We propose a method for microscopic calculations of nuclear ground-state properties in the framework of density functional theory. We discuss how the density functional is equivalent to the effective action for the density, thereby…

Given a vector space of microscopic quantum observables, density functional theory is formulated on its dual space. A generalized Hohenberg-Kohn theorem and the existence of the universal energy functional in the dual space are proven. In…

We consider testing statistical hypotheses about densities of signals in deconvolution models. A new approach to this problem is proposed. We constructed score tests for the deconvolution with the known noise density and efficient score…

We provide upper and lower bounds on the lowest free energy of a classical system at given one-particle density $\rho(x)$. We study both the canonical and grand-canonical cases, assuming the particles interact with a pair potential which…

In an attempt to find a quasi-local measure of quantum entanglement, we introduce the concept of entanglement density in relativistic quantum theories. This density is defined in terms of infinitesimal variations of the region whose…

The maximum von Neumann entropy principle subject to given constraints of mean values of some physical observables determines the density matrix. Similarly the stationary action principle in the case of time-dependent (dissipative)…

We study the interactions between two negatively charged macroscopic surfaces confining positive counterions. A density-functional approach is introduced which, besides the usual mean-field interactions, takes into account the correlations…

We consider the pairing Hamiltonian and systematically construct its density functional in the strong-coupling limit and in the limit of large particle number. In the former limit, the functional is an expansion into central moments of…