相关论文: Diagrammatic expansion for positive density-respon…

A density functional theory is developed for fermions in one dimension, interacting via a delta-function. Such systems provide a natural testing ground for questions of principle, as the local density approximation should work well for…

Using the tight-binding model with long-range Coulomb interactions between electrons, we study some of the electronic properties of graphene. The Coulomb interactions are treated with the renormalized-ring-diagram approximation. By…

We derive a generalized gradient approximation to the exchange energy to be used in density functional theory calculations of two-dimensional systems. This class of approximations has a long and successful history, but it has not yet been…

Orbital-free density functional theory promises to deliver linear-scaling electronic structure calculations. This requires the knowledge of the non-interacting kinetic-energy density functional (KEDF), which should be accurate and must…

In this paper, we study the problem of adaptive estimation of the spectral density of a stationary Gaussian process. For this purpose, we consider a wavelet-based method which combines the ideas of wavelet approximation and estimation by…

We develop a microscopic large-$N$ theory of electron-electron interaction corrections to multi-legged Feynman diagrams describing second- and third-order nonlinear response functions. Our theory, which reduces to the well-known random…

A density functional theory (DFT) framework is presented that links functional derivatives of free-energy functionals to non-linear static density response functions in quantum many-body systems. Within this framework, explicit expressions…

We study \emph{dynamic} algorithms for maintaining spectral vertex sparsifiers of graphs with respect to a set of terminals $T$ of our choice. Such objects preserve pairwise resistances, solutions to systems of linear equations, and energy…

We develop a general method for power spectrum analysis of three dimensional redshift surveys. We present rigorous analytical estimates for the statistical uncertainty in the power and we are able to derive a rigorous optimal weighting…

We discuss the general method for obtaining full positivity bounds on multi-field effective field theories (EFTs). While the leading order forward positivity bounds are commonly derived from the elastic scattering of two (superposed)…

We propose to use the energy absorption spectroscopy to measure the kinetic coefficients of unitary Fermi gases in a uniform potential. We show that in our scheme, the energy absorption spectrum is proportional to the dynamic structure…

A practical electronic structure method in which a two-body functional is the fundamental variable is constructed. The basic formalism of our method is equivalent to Hartree-Fock density matrix functional theory [M. Levy in {\it Density…

Koopmans-compliant functionals emerge naturally from extending the constraint of piecewise linearity of the total energy as a function of the number of electrons to each fractional orbital occupation. When applied to approximate…

By developing a quantum virial expansion theory, we quantitatively calculate the dynamic density response function of a trapped strongly interacting Fermi gas at high temperatures near unitarity. A clear transition from atomic to molecular…

First-principles dynamical CPA (Coherent-Potential Approximation) for electron correlations has been developed further by taking into account higher-order dynamical corrections with use of the asymptotic approximation. The theory is applied…

Density functional theory (DFT) is notorious for the absence of gradient corrections to the two-dimensional (2D) Thomas-Fermi kinetic-energy functional; it is widely accepted that the 2D analog of the 3D von Weizs\"acker correction…

A density functional theory (DFT) of lattice fermion models is presented, which uses the single-particle density matrix gamma_{ij} as basic variable. A simple, explicit approximation to the interaction-energy functional W[gamma] of the…

Self-consistent calculations of the energy-loss spectra of charged particles moving near a plane-bounded free electron gas are reported. Energy-loss probabilities are obtained, within linear-response theory, from the knowledge of the…

Energy-based models for discrete domains, such as graphs, explicitly capture relative likelihoods, naturally enabling composable probabilistic inference tasks like conditional generation or enforcing constraints at test-time. However,…

Density functional theory (DFT) is the de facto approach for predicting self-consistent-field electronic structures of ground-state configurations of complex atoms, molecules, and solids and providing their property data for materials…