Related papers: Ab Initio Derivation of Model Energy Density Funct…
We describe how density-functional theory, well-known for its many uses in ab initio calculations of electronic structure, can be used to study the ground state of inhomogeneous model Hamiltonians. The basic ideas and concepts are discussed…
We introduce a new form of density functional theory for the {\em ab initio} description of electronic systems in contact with a molecular liquid environment. This theory rigorously joins an electron density-functional for the electrons of…
We describe the most recent energy density functional derived within the quark meson coupling model. Although fit to the binding energies and charge radii of just seventy magic nuclei, the accuracy with which it reproduces nuclear…
This paper introduces an innovative end-to-end model-based deep learning approach for efficient electromagnetic analysis of high-dimensional frequency selective surfaces (FSS). Unlike traditional data-driven methods that require large…
We investigate the particle and kinetic energy densities of harmonically trapped fermion gases at zero temperature in arbitrary dimensions. We derive analytically a differential equation connecting these densities, which so far have been…
Thermal density functional theory calculations often use the Mermin-Kohn-Sham scheme, but employ ground-state approximations to the exchange-correlation (XC) free energy. In the simplest solvable nontrivial model, an asymmetric Hubbard…
We derive Griffith functionals in the framework of linearized elasticity from nonlinear and frame indifferent energies in brittle fracture via Gamma-convergence. The convergence is given in terms of rescaled displacement fields measuring…
Thermal vibrations alter the external potential. Allen (Phys. Rev. B 18 (1978) 5217) proved that at finite temperatures the pseudopotential form factors are corrected by a Debye-Waller Factor (DWF). We generalize this result to the crystal…
We present a concise account of our development of the first genuine Local Density Approximation (LDA) to the Energy Density Functional (EDF) for fermionic systems with superfluid correlations, with a particular emphasis to nuclear systems.
This work is devoted to design and study efficient and accurate numerical schemes to approximate a chemo-attraction model with consumption effects, which is a nonlinear parabolic system for two variables; the cell density and the…
A strong-coupling series expansion for the Green's function and the extremely-correlated Fermi liquid (ECFL) theory are used to calculate the moments of the electronic spectral functions of the infinite-U Hubbard model. Results from these…
The first detailed comparison between ab initio calculations of finite fermionic superfluid systems, performed recently by Chang and Bertsch [Phys. Rev. A 76, 021603(R), (2007)] and by von Stecher, Greene and Blume [e-print…
In this paper, we consider spectral approximation of fractional differential equations (FDEs). A main ingredient of our approach is to define a new class of generalized Jacobi functions (GJFs), which is intrinsically related to fractional…
Currently existing energy-stable parametric finite element methods for surface diffusion flow and other flows are usually limited to first-order accuracy in time. Designing a high-order algorithm for geometric flows that can also be…
We have performed calculations based on the Skyrme energy density functional (EDF) that includes arbitrary mixing between protons and neutrons. In this framework, single-particle states are generalized as mixtures of proton and neutron…
We initiate the recently proposed $\boldsymbol{w}$-ensemble one-particle reduced density matrix functional theory ($\boldsymbol{w}$-RDMFT) by deriving the first functional approximations and illustrate how excitation energies can be…
In the density functional (DF) theory of Kohn and Sham, the kinetic energy of the ground state of a system of noninteracting electrons in a general external field is calculated using a set of orbitals. Orbital free methods attempt to…
In fractured natural formations, the equations governing fluid flow and geomechanics are strongly coupled. Hydrodynamical properties depend on the mechanical configuration, and they are therefore difficult to accurately resolve using…
We extend to initial ground states with zero spin density m = 0 the expressions provided by the pseudofermion dynamical theory (PDT) for the finite-energy one- and two-electron spectral-weight distributions of a one-dimensional (1D)…
The first part of this article centers on the fact that key features of the dynamical response of weakly-correlated materials (the alkalis, Al), have been found experimentally to differ qualitatively from simple-model behavior. In the…