Related papers: Quantum fluid-dynamics from density functional the…
Two electrons at the threshold of ionization represent a severe test case for electronic structure theory. A pseudospectral method yields a very accurate density of the two-electron ion with nuclear charge close to the critical value.…
A novel soliton-like solution in quantum electrodynamics is obtained via a self-consistent field method. By writing the Hamiltonian of quantum electrodynamics in the Coulomb gauge, we separate out a classical component in the density…
We introduce new classes of hydrodynamic theories inspired by the recently discovered fracton phases of quantum matter. Fracton phases are characterized by elementary excitations (fractons) with restricted mobility. The hydrodynamic…
We develop an ensemble density functional theory for the fractional quantum Hall effect using a local density approximation. Model calculations for edge reconstructions of a spin-polarized quantum dot give results in good agreement with…
We present a microscopic derivation of the hydrodynamic theory of the Quantum Hall smectic or stripe phase of a two-dimensional electron gas in a large magnetic field. The effective action of the low energy is derived here from a…
The molecular density functional theory of fluids provides an exact theory for computing solvation free energies in implicit solvents. One of the reasons it has not received nearly as much attention as quantum density functional theory for…
The Ziman formulation of electrical conductivity is tested in warm and hot dense matter using the pseudo-atom molecular dynamics method. Several implementation options that have been widely used in the literature are systematically tested…
The recent advancement of quantum computer hardware offers the potential to simulate quantum many-body systems beyond the capability of its classical counterparts. However, most current works focus on simulating the ground-state properties…
Informed by an abstraction of Kohn-Sham computation called a KS machine, a functional analytic perspective is developed on mathematical aspects of density functional theory. A natural semantics for the machine is bivariate, consisting of a…
This chapter presents controlled approximations of Kohn-Sham density functional theory (DFT) that enable very large scale simulations. The work is motivated by the study of defects in crystalline solids, though the ideas can be used in…
We address low-density two-dimensional circular quantum dots with spin-restricted Kohn-Sham density functional theory. By using an exchange-correlation functional that encodes the effects of the strongly-correlated regime (and that becomes…
Accurately describing excited states within Kohn-Sham (KS) density functional theory (DFT), particularly those which induce ionization and charge transfer, remains a great challenge. Common exchange-correlation (xc) approximations are…
We investigate the time an electronic excitation travels in a supermolecular setup using a measurement process in an open quantum-system framework. The approach is based on the stochastic Schr\"odinger equation and uses a Hamiltonian from…
The general method for treating non-Gaussian wave functionals in the Hamiltonian formulation of a quantum field theory, which was previously proposed and developed for Yang--Mills theory in Coulomb gauge, is generalized to full QCD. For…
Density Functional Theory (DFT) is one of the most widely used methods for "ab initio" calculations of the structure of atoms, molecules, crystals, surfaces, and their interactions. Unfortunately, the customary introduction to DFT is often…
We consider the dominant equations for the motion of the non-Newtonian fluid in a domain from an energetic point of view. We apply our energetic variational approaches and the first law of thermodynamics to derive the generalized…
By analyzing the many-body problem for non-relativistic electrons strongly coupled to photon modes of a microcavity I derive the exact momentum/force balance equation for cavity quantum electrodynamics. Implications of this equation for the…
For some insulators we present a procedure to determine an electronic density leading to a lower energy than that of the Kohn-Sham ground state.
We derive relativistic hydrodynamics from quantum field theories by assuming that the density operator is given by a local Gibbs distribution at initial time. We decompose the energy-momentum tensor and particle current into nondissipative…
Ground-state electronic structure calculations using Kohn-Sham density functional theory (KS-DFT) offer an unprecedented balance between efficiency and accuracy, now paradigmatic to the fields of quantum chemistry and condensed matter…