Related papers: A quantitative Hohenberg-Kohn theorem and the unex…
We prove the local Lipschitz continuity of sub-elliptic harmonic maps between certain singular spaces, more specifically from the $n$-dimensional Heisenberg group into $CAT(0)$ spaces. Our main theorem establishes that these maps have the…
The Kohn-Sham scheme of density functional theory is one of the most widely used methods to solve electronic structure problems for a vast variety of atomistic systems across different scientific fields. While the method is fast relative to…
Spin-current density functional theory (SCDFT) is a formally exact framework designed to handle the treatment of interacting many-electron systems including spin-orbit coupling at the level of the Pauli equation. In practice, robust and…
In this article we study the expanding properties of random perturbations of contracting Lorenz maps satisfying the summability condition of exponent 1. Under general conditions on the maps and perturbation types, we prove stochastic…
Predictivity of the Kohn-Sham approach to dynamical problems, when regarded as an initial value problem in a time-dependent density functional framework, is analysed for a class of models for which the argument devised in the work of Maitra…
Static electric response properties of atoms and molecules are reported within the real-space Cartesian grid implementation of pseudopotential Kohn-Sham (KS) density functional theory (DFT). A detailed systematic investigation is made for a…
We study the problem of extending an order-preserving real-valued Lipschitz map defined on a subset of a partially ordered metric space without increasing its Lipschitz constant and preserving its monotonicity. We show that a certain type…
We present a top-down string theory holographic model of strongly interacting relativistic 2+1-dimensional fermions, paying careful attention to the discrete symmetries of parity and time reversal invariance. Our construction is based on…
In the well-known Kohn-Sham theory in Density Functional Theory, a fictitious non-interacting system is introduced that has the same particle density as a system of $N$ electrons subjected to mutual Coulomb repulsion and an external…
We establish that Hitchin's connection exist for any rigid holomorphic family of Kahler structures on any compact pre-quantizable symplectic manifold which satisfies certain simple topological constraints. Using Toeplitz operators we prove…
Density Functional Theory's Kohn-Sham (KS) potential emerges as the minimizing effective potential in an unconstrained variational scheme that does not involve fixing the unknown single-electron density. The physical content behind the…
A generalization of the Density Functional Theory is proposed. The theory developed leads to single-particle equations of motion with a quasi-local mean-field operator, which contains a quasi-particle position-dependent effective mass and a…
It is known that the asymptotic decay of the electron density outside a molecule is informative about its first ionization potential. It has recently become clear that the special circumstance that the Kohn-Sham (KS) highest-occupied…
L-infinity morphisms are studied from the point of view of perturbative quantum field theory, as generalizations of Feynman expansions. The connection with the Hopf algebra approach to renormalization is exploited. Using the coalgebra…
According to the Hohenberg-Kohn theorem of density-functional theory (DFT), all observable quantities of systems of interacting electrons can be expressed as functionals of the ground-state density. This includes, in principle, the spin…
The formalism developed in the first paper of the series [arXiv:0901.1060] is applied to two thermodynamic systems: (i) of three global observables (the energy, the total electron number and the spin number), (ii) of one global observable…
We study the quantitative stability of the mapping that to a measure associates its pushforward measure by a fixed (non-smooth) optimal transport map. We exhibit a tight H\"older-behavior for this operation under minimal assumptions. Our…
A recently developed formalism in which Kohn-Sham calculations are combined with an ``average pair density functional theory'' is reviewed, and some new properties of the effective electron-electron interaction entering in this formalism…
Quantum dots with conduction electrons or holes originating from several bands are considered. We assume the particles are confined in a harmonic potential and assume the electrons (or holes) belonging to different bands to be different…
Self-consistent-field (SCF) approximations formulated using Hartree-Fock (HF) or Kohn-Sham Density Functional Theory (KS-DFT) both have the potential to yield multiple solutions. However, the formal relationship between multiple solutions…