Related papers: Generalized Kohn-Sham iteration on Banach spaces
A generalization of the Kohn--Sham approach is derived where the correlation-energy functional depends on the one-particle density matrix of noninteracting states and on the external potential from the interacting target-state. The…
We use an exact Moreau-Yosida regularized formulation to obtain the exchange-correlation potential for periodic systems. We reveal a profound connection between rigorous mathematical principles and efficient numerical implementation, which…
This paper addresses the study and characterizations of variational convexity of extended-real-valued functions on Banach spaces. This notion has been recently introduced by Rockafellar, and its importance has been already realized and…
We investigate some properties and convergence theorem of Kluv\'{a}nek-Lewis-Henstock $\m-$integrability for $\m-$measurable functions that we introduced in \cite{ABH}. We give a $\m-$a.e. convergence version of Dominated (resp. Bounded)…
We present a method to discretize the Kohn-Sham Hamiltonian matrix in the pseudopotential framework by a small set of basis functions automatically contracted from a uniform basis set such as planewaves. Each basis function is localized…
We give an explicit verifiable characterization of weakly pseudoconvex but locally nonconvexifiable hypersurfaces of finite type in dimension two. It is expressed in terms of a generalized model, which captures local geometry of the…
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…
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…
In this paper, using generalized metric projection, we propose a new extragradient method for finding a common element of the solutions set of a generalized equilibrium problem and a variational inequality for an $\alpha$-inverse-strongly…
Given a convex function $f\colon\mathbb{R}^{d}\to\mathbb{R}$, the problem of sampling from a distribution $\propto e^{-f(x)}$ is called log-concave sampling. This task has wide applications in machine learning, physics, statistics, etc. In…
A subgradient method is presented for solving general convex optimization problems, the main requirement being that a strictly-feasible point is known. A feasible sequence of iterates is generated, which converges to within user-specified…
The $f$-sum rule and the Kohn formula are well-established general constraints on the electric conductivity in quantum many-body systems. We present their generalization to non-linear conductivities at all orders of the response in a…
With nowadays steadily growing quantum processors, it is required to develop new quantum tomography tools that are tailored for high-dimensional systems. In this work, we describe such a computational tool, based on recent ideas from…
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…
This work proposes a methodology to develop new numerical integration algorithms for ordinary differential equations based on state quantization, generalizing the notions of Linearly Implicit Quantized State Systems (LIQSS) methods. Using…
A detailed convex analysis-based formulation of density-functional theory for periodic systems in arbitrary dimensions is presented. The electron-electron interaction is taken to be of Yukawa type, harmonising with underlying function…
We present a quantum algorithm for systems of (possibly inhomogeneous) linear ordinary differential equations with constant coefficients. The algorithm produces a quantum state that is proportional to the solution at a desired final time.…
Time evolution of quantum systems is of interest in physics, in chemistry, and, more recently, in computer science. Quantum computers are suggested as one route to propagating quantum systems far more efficiently than ordinary numerical…
We introduce a sheaf theoretic viewpoint on functional analysis designed for infinite dimensional Lie group actions. We develop functional calculus for Banach valued functors and, in particular, prove the existence of an exponential map for…
Extended Lagrangian Born-Oppenheimer molecular dynamics based on Kohn-Sham density functional theory is generalized in the limit of vanishing self-consistent field optimization prior to the force evaluations. The equations of motion are…