相关论文: Coordinates, modes and maps for the density functi…
Quantum dots with conduction electrons or holes originating from several bands are considered. We assume the particles are confined in a harmonic potential and assume the electrons (or holes) belonging to different bands to be different…
Constrained orthogonal polynomials have been recently introduced in the study of the Hohenberg-Kohn functional to provide basis functions satisfying particle number conservation for an expansion of the particle density. More generally, we…
We define sets of orthogonal polynomials satisfying the additional constraint of a vanishing average. These are of interest, for example, for the study of the Hohenberg-Kohn functional for electronic or nucleonic densities and for the study…
Fractional occupation numbers can be used in density functional theory to create a symmetric Kohn-Sham potential, resulting in orbitals with degenerate eigenvalues. We develop the corresponding perturbation theory and apply it to a system…
Orthogonal polynomials with respect to the hypergeometric distribution on lattices in polyhedral domains in ${\mathbb R}^d$, which include hexagons in ${\mathbb R}^2$ and truncated tetrahedrons in ${\mathbb R}^3$, are defined and studied.…
Functional data that are nonnegative and have a constrained integral can be considered as samples of one-dimensional density functions. Such data are ubiquitous. Due to the inherent constraints, densities do not live in a vector space and,…
Density matrix perturbation theory [Phys. Rev. Lett. Vol. 92, 193001 (2004)] provides an efficient framework for the linear scaling computation of response properties [Phys. Rev. Lett. Vol. 92, 193002 (2004)]. In this article, we generalize…
The universal functional of Hohenberg-Kohn is given as a coupling-constant integral over the density as a functional of the potential. Conditions are derived under which potential-functional approximations are variational. Construction via…
A systematic strategy for the calculation of density functionals (DFs) consists in coding informations about the density and the energy into polynomials of the degrees of freedom of wave functions. DFs and Kohn-Sham potentials (KSPs) are…
Stochastic expansion-based methods of uncertainty quantification, such as polynomial chaos and separated representations, require basis functions orthogonal with respect to the density of random inputs. Many modern engineering problems…
The Hohenberg-Kohn theorem of density-functional theory (DFT) is broadly considered the conceptual basis for a full characterization of an electronic system in its ground state by just the one-body particle density. Part I of this review…
A density-based topology optimization framework is developed to manipulate characteristic modes of conducting surfaces. The adjoint sensitivity analysis provides an efficient computation of the material gradient utilized by the local…
Density-functional theory is a formally exact description of a many-body quantum system in terms of its density; in practice, however, approximations to the universal density functional are required. In this work, a model based on deep…
A rigorous derivation of the density functional via the effective action in the Hohenberg-Kohn theory is outlined. Using the auxiliary field method, in which the electric coupling constant $e^2$ need not be small, we show that the loop…
A striking consequence of the Hohenberg-Kohn theorem of density functional theory is the existence of a bijection between the local density and the ground-state many-body wave function. Here we study the problem of constructing…
We construct a stationary density functional for the partition function from a chosen set of one (boson) line irreducible Feynman diagrams. The construction does not proceed by the inversion of a Legendre transform. It is formulated for…
The diffusion of large databases collecting different kind of material properties from high-throughput density functional theory calculations has opened new paths in the study of materials science thanks to data mining and machine learning…
Interface dynamics in two-dimensional systems with a maximal number of conservation laws gives an accurate theoretical model for many physical processes, from the hydrodynamics of immiscible, viscous flows (zero surface-tension limit of…
The density functional theory is extended to account for self-bound systems. To this end the Hohenberg-Kohn theorem is formulated for the intrinsic density and a Kohn-Sham like procedure for an $N$--body system is derived using the…
The Wigner function for one and two-mode quantum systems is explicitely expressed in terms of the marginal distribution for the generic linearly transformed quadratures. Then, also the density operator of those systems is written in terms…