Related papers: A rapidly converging algorithm for solving the Koh…
The formalism of Kohn and Sham uses a specific (model) hamiltonian which highly simplifies the many-electron problem to that of noninteracting fermions. The theorem of Hohenberg and Kohn tells us that, for a given ground state density, this…
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…
A general penalty method is presented for the construction of of Kohn-Sham system for given density through Levy's constrained-search. The method uses a functional $S[\rho]$ of one's choice. Different forms of $S[\rho]$ are employed to…
The density functional theory is extended to account for self-bound systems. To this end the Hohenberg-Kohn theorem is formulated for the intrinsic density and a Kohn-Sham like procedure for an $N$--body system is derived using the…
The multi-component density functional theory is faced with the challenge of capturing various types of inter- and intra-particle exchange-correlation effects beyond those introduced by the conventional electronic exchange-correlation…
We present a numerical tool for solving the non-relativistic Kohn-Sham problem for spherically-symmetric atoms. It treats the Schr\"{o}dinger equation as an integral equation relying heavily on convolutions. The solver supports different…
We have obtained the solutions of linearized Shr{\"o}dinger equation for spherically and axially symmetrical electrons density oscillations in plasma in the approximation of the self-consistent field. It was shown that in the center or on…
We present a method for the calculation of electronic structure of systems that contain tens of thousands of atoms. The method is based on the division of the system into mutually overlapping fragments and the representation of the…
A complete solution to the inverse problem of Kohn-Sham (KS) density functional theory is proposed. Our method consists of two steps. First, the effective KS potential is determined from the ground state density of a given system. Then, the…
Simulating the unitary dynamics of a quantum system is a fundamental problem of quantum mechanics, in which quantum computers are believed to have significant advantage over their classical counterparts. One prominent such instance is the…
The starting point is the problem of finding the interaction energy of two coinciding homogeneous cubic charge distributions. The brute force method of subdividing the cube into $N^3$ sub-cubes and doing the sums results in slow convergence…
Most treatments of electron-electron correlations in dense plasmas either ignore them entirely (random phase approximation) or neglect the role of ions (jellium approximation). In this work, we go beyond both these approximations to derive…
The paper that follows describes a numerical algorithm to solve the parabolic-parabolic Keller--Segel system characterized by singular sensitivity and signal absorption in such a manner that the numerical approximations converge towards a…
A fast algorithm (linear in the degrees of freedom) for the solution of linear variable-coefficient rational-order fractional integral and differential equations is described. The approach is related to the ultraspherical method for…
A linear-algebraic theory called 'multiple Arnoldi method' is presented and realizes large-scale (order-N) electronic structure calculation with generalized eigen-value equations. A set of linear equations, in the form of (zS-H) x = b, are…
The self-consistent quantum-electrostatic (also known as Poisson-Schr\"odinger) problem is notoriously difficult in situations where the density of states varies rapidly with energy. At low temperatures, these fluctuations make the problem…
While the treatment of chemically relevant systems containing hundreds or even thousands of electrons remains beyond the reach of quantum devices, the development of quantum-classical hybrid algorithms to resolve electronic correlation…
This paper studies the convergence rate of the Euler-Maruyama scheme for systems of interacting particles used to approximate solutions of nonlinear Fokker-Planck equations with singular interaction kernels, such as the Keller-Segel model.…
Kohn-Sham (KS) density functional theory (DFT) is a very efficient method for calculating various properties of solids as, for instance, the total energy, the electron density, or the electronic band structure. The KS-DFT method leads to…
We consider various iterative algorithms for solving the linear equation $ax=b$ using a quantum computer operating on the principle of quantum annealing. Assuming that the computer's output is described by the Boltzmann distribution, it is…