Related papers: A quantitative Hohenberg-Kohn theorem and the unex…
We consider the Hamiltonian $H$ of a 3D spinless non-relativistic quantum particle subject to parallel constant magnetic and non-constant electric field. The operator $H$ has infinitely many eigenvalues of infinite multiplicity embedded in…
A logical foundation of equilibrium state density functional theory in a Kohn-Sham type formulation is presented on the basis of Mermin's treatment of the grand canonical state. it is simpler and more satisfactory compared to the usual…
Early work extending the Kohn-Sham theory to excited states utilized an ensemble average of the Hamiltonian considered as a functional of the corresponding average density. We propose and develop an alternative that utilizes the matrix…
The thesis studies Frobenius-type theorems in non-smooth settings. We extend the definition of involutivity to non-Lipschitz subbundles using generalized functions. We prove the real Frobenius Theorem with sharp regularity on log-Lipschitz…
We propose a way to improve energy density functionals (EDFs) in the density functional theory based on the combination of the inverse Kohn--Sham method and the density functional perturbation theory. Difference between the known EDF and…
Fractional occupation numbers can be used in density functional theory to create a symmetric Kohn-Sham potential, resulting in orbitals with degenerate eigenvalues. We develop the corresponding perturbation theory and apply it to a system…
In a previous paper by the author a universal ring of invariants for algebraic structures of a given type was constructed. This ring is a polynomial algebra that is generated by certain trace diagrams. It was shown that this ring admits the…
In this short note, we present a rigorous derivation of the one-body double-hybrid density functional (OBDHF) theory, a self-consistent double-hybrid density functional framework that unifies the generalized Kohn-Sham (GKS) formalism with…
We present a rigorous formulation of generalized Kohn-Sham density-functional theory. This provides a straightforward Kohn-Sham description of many-body systems based not only on particle-density but also on any other observable. We…
Density-functional theory requires an extra variable besides the electron density in order to properly incorporate magnetic-field effects. In a time-dependent setting, the gauge-invariant, total current density takes that role. A peculiar…
We demonstrate that, for a fermionic lattice system, the ground-state particle density uniquely determines the external potential except for the sites corresponding to nodes of the wave function, and the limiting case where the Pauli…
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…
The spatially nonlocal response functions of graphene obtained on the basis of first principles of quantum field theory using the polarization tensor are considered in the areas of both the on-the-mass-shell and off-the-mass-shell waves. It…
Spin is a fundamental property of any many-electron system. The ability of density functional theory to accurately predict the physical properties of a system, while varying its spin, is crucial for describing magnetic materials and…
The universal functional of Hohenberg-Kohn is given as a coupling-constant integral over the density as a functional of the potential. Conditions are derived under which potential-functional approximations are variational. Construction via…
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…
We re-adapt a spectral renormalization method, introduced in nonlinear optics, to solve the Kohn-Sham (KS) equations of density functional theory (DFT), with a focus on functionals based on the strictly-correlated electrons (SCE) regime,…
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 develop a new approach to the conformal geometry of embedded hypersurfaces by treating them as conformal infinities of conformally compact manifolds. This involves the Loewner--Nirenberg-type problem of finding on the interior a metric…
This work adresses the question of density of piecewise constant (resp. rigid) functions in the space of vector valued functions with bounded variation (resp. deformation) with respect to the strict convergence. Such an approximation…