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

For a set $S$ of vertices of a graph $G$, we define its density $0 \leq \sigma(S) \leq 1$ as the ratio of the number of edges of $G$ spanned by the vertices of $S$ to ${|S| \choose 2}$. We show that, given a graph $G$ with $n$ vertices and…

The practical success of density functional theory (DFT) is largely credited to the Kohn-Sham approach, which enables the exact calculation of the non-interacting electron kinetic energy via an auxiliary noninteracting system. Yet, the…

The exact reduced density-matrix functional is derived from the Luttinger-Ward functional of the single-particle Green's function. Thereby, a formal link is provided between diagrammatic many-body approaches using Green's functions on the…

Using a general-order ab initio many-body Green's function method, we numerically illustrate several pathological behaviors of the Feynman-Dyson diagrammatic perturbation expansion of one-particle many-body Green's functions as electron…

We introduce a general, variational scheme applied to Kohn-Sham density functional theory that allows for partitioning of the ground-state density matrix into distinct spectral domains, each of which spanned by an independent diagonal…

We demonstrate that summing up series of Feynman diagrams can yield unbiased accurate results for strongly-correlated fermions even when the convergence radius vanishes. We consider the unitary Fermi gas, a model of non-relativistic…

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…

Within the finite-field Kohn-Sham framework, static electric response properties of diatomic molecules are presented. The electronic energy, dipole moment ({\boldmath$\mu$}), static dipole polarizability ({\boldmath$\alpha$}) and…

Let $G = (V,E)$ be an undirected graph with maximum degree $\Delta$ and vertex conductance $\Psi^*(G)$. We show that there exists a symmetric, stochastic matrix $P$, with off-diagonal entries supported on $E$, whose spectral gap…

Smooth, highly accurate analytical representations of Fermi-Dirac (FD) integral combinations important in free-energy density functional calculations are presented. Specific forms include those that occur in the local density approximation…

Spectral analysis connects graph structure to the eigenvalues and eigenvectors of associated matrices. Much of spectral graph theory descends directly from spectral geometry, the study of differentiable manifolds through the spectra of…

We investigate the localization properties of atoms moving in a three-dimensional optical lattice in the presence of an uncorrelated disorder potential having the same probability distribution $P(V)$ as laser speckles. We find that the…

Based on our derivation of finite temperature reduced density matrix functional theory and the discussion of the performance of its first-order functional this work presents several different correlation-energy functionals and applies them…

We discuss an efficient scheme for obtaining spin-polarized quasi-particle excitation energies within the general framework of the density functional theory (DFT). Our approach is to correct the DFT eigenvalues via the electrostatic energy…

With increasing availability of communication and control infrastructure at the distribution systems, it is expected that the distributed energy resources (DERs) will take an active part in future power systems operations. One of the main…

We seek to obtain a usable form of the nuclear energy density functional that is rooted in the modern theory of nuclear forces. We thus consider a functional obtained from the density matrix expansion of local nuclear potentials from chiral…

This work explores the use of joint density-functional theory, a new form of density-functional theory for the ab initio description of electronic systems in thermodynamic equilibrium with a liquid environment, to describe electrochemical…

We reexamine the recently introduced basis-set correction theory based on density-functional theory consisting in correcting the basis-set incompleteness error of wave-function methods using a density functional. We use a one-dimensional…

Understanding the properties of warm dense hydrogen is of key importance for the modeling of compact astrophysical objects and to understand and further optimize inertial confinement fusion (ICF) applications. The work horse of warm dense…

This is the second and the final part of the review on density functional theory (DFT), referred to as DFT-II. In the first review, DFT-I, we have discussed wavefunction-based methods, their complexity, and the basic of density functional…