Related papers: On the Kohn-Sham equations with periodic backgroun…
We analyze the inverse problem of Density Functional Theory using a regularized variational method. First, we show that given $k$ and a target density $\rho$, there exist potentials having $k^{\text{th}}$ bound mixed states which densities…
We present a new theory for partitioning simulations of periodic and solid-state systems into physically sound atomic contributions at the level of Kohn-Sham density functional theory. Our theory is based on spatially localized linear…
The exact static and time-dependent Kohn-Sham (KS) exchange-correlation (xc) potential is extremely challenging to approximate as it is a local multiplicative potential that depends on the electron density everywhere in the system. The KS…
In this work, we study a phase transition model in atmospheric dynamics, inspired by the works [6,14,15], which analyze the primitive equations governing the evolution of velocity, temperature, and specific humidity. The main difficulty…
We calculate the exact Kohn-Sham potential that describes, within time-dependent density-functional theory, the propagation of an electron quasiparticle wavepacket of non-zero crystal momentum added to a ground-state model semiconductor.…
In this paper, we study finite dimensional approximations of Kohn-Sham models, which are widely used in electronic structure calculations. We prove the convergence of the finite dimensional approximations and derive the a priori error…
We proved uniqueness and instability of the symmetric subsonic--sonic flow solution of the compressible potential flow equation in a surface with convergent areas of cross--sections. Such a surface may be regarded as an approximation of a…
The frequency-dependent exchange-correlation potential, which appears in the usual Kohn-Sham formulation of a time-dependent linear response problem, is a strongly nonlocal functional of the density, so that a consistent local density…
By inverting the time-dependent Kohn-Sham equation for a numerically exact dynamics of the helium atom, we show that the dynamical step and peak features of the exact correlation potential found previously in one-dimensional models persist…
Assuming that tunnel effect between two degenerate bare minima occurs, in a scalar field theory at finite volume, this article studies the consequences for the effective potential, to all loop orders. Convexity is achieved only if the two…
We show the existence of strong solutions in Sobolev-Slobodetskii spaces to the stationary compressible Navier-Stokes equations with inflow boundary condition. Our result holds provided certain condition on the shape of the boundary around…
We consider thermodynamics of the excluded volume particles at finite temperature and chemical potential, in the low density approximation. We assume Boltzmann statistics and study the influence of the excluded volume on an ideal gas…
Our focus is on simulating the dynamics of non-interacting particles including the effects of an external potential, which, under certain assumptions, can be formally described by the Dean-Kawasaki equation. The Dean-Kawasaki equation can…
The density of an atom in a state of well-defined angular momentum has a specific finite spherical harmonic content, without and with interactions. Approximate single-particle schemes, such as the Hartree, Hartree-Fock, and Local Density…
We consider the 3-D full Navier-Stokes equations whose the viscosity coefficients and the thermal conductivity coefficient depend on the density and the temperature. We prove the local existence and uniqueness of the strong solution in a…
A thesis providing a pedagogical introduction to the problem of achieving self-consistency in density functional theory. Contained is an introduction to the framework of Kohn-Sham density functional theory, leading then to the…
We formulate thermal quantum field theory on a finite spatial periodic volume undergoing rotation. Traditional compactifications at finite temperature without rotations typically involve ${\mathbb T}^4$ as the space-time manifold within a…
In transitions between different environmental settings, a molecular system inevitably undergoes a range of detectable changes, and the ability to accurately simulate such responses, e.g., in the form of shifts to molecular energies,…
We consider the spatially inhomogeneous Boltzmann equation without angular cutoff for soft potentials. For any given initial datum such that the mass, energy and entropy densities are bounded and the mass is away from vacuum, we establish…
We consider local and nonlocal Cahn-Hilliard equations with constant mobility and singular potentials including, e.g., the Flory-Huggins potential, subject to no-flux (or periodic) boundary conditions. The main goal is to show that the…