Related papers: Genuine converging solution of self-consistent fie…
The density functional approach in the Kohn-Sham approximation is widely used to study properties of many-electron systems. Due to the nonlinearity of the Kohn-Sham equations, the general self-consistence searching method involves…
The gas of the interacted electrons is usually described within Kohn-Sham approximation by the set of Poisson and Schr\"{o}dinger equations with an effective potential for the single-particle wave functions. The solution of these equations…
We study the homogenization of first-order Hamilton-Jacobi equations on an infinite-dimensional Hilbert space, motivated by systems of infinitely many indistinguishable particles on the torus. A central difficulty is that the analysis takes…
The convergence of iterative schemes to achieve self-consistency in mean field problems such as the Schr\"odinger-Poisson equation is notoriously capricious. It is particularly difficult in regimes where the non-linearities are strong such…
We present a linear scaling formulation for the solution of the all-electron Coulomb problem in crystalline solids. The resulting method is systematically improvable and well suited to large-scale quantum mechanical calculations in which…
We present a multigrid algorithm for self consistent solution of the Kohn-Sham equations in real space. The entire problem is discretized on a real space mesh with a high order finite difference representation. The resulting self consistent…
We reexamine and extend a group of solutions in series of Bessel functions for a limiting case of the confluent Heun equation and, then, apply such solutions to the one-dimensional Schr\"odinger equation with an inverted quasi-exactly…
The construction of the Extended Hilbert Space (EHS) is presented in the form of a direct sum of the spaces of vectors of finite and infinite norms as the main space in the mathematical formalism of quantum mechanics of a multielectron…
The effects on the non-relativistic dynamics of a system compound by two electrons interacting by a Coulomb potential and with an external harmonic oscillator potential, confined to move in a two dimensional Euclidean space, are…
We consider an integrable system of reduced Maxwell-Bloch equations that describes the evolution of an electromagnetic field in a two-level medium that is inhomogeneously broadened. We prove that the relevant Backlund transformation…
A general hamiltonian $H$ of electrons in finite concentration, interacting via any two-body coupling inside a crystal of arbitrary dimension, is considered. For simplicity and without loss of generality, a one-band model is used to account…
Reciprocal space methods for solving Poisson's equation for finite charge distributions are investigated. Improvements to previous proposals are presented, and their performance is compared in the context of a real-space density functional…
We propose in this work a subgradient extragradient method with inertial and correction terms for solving equilibrium problems in a real Hilbert space. We obtain that the sequence generated by our proposed method converges weakly to a point…
A double-atom partitioning of the molecular one-electron density matrix is used to describe atoms and bonds. All calculations are performed in Hilbert space. The concept of atomic weight functions (familiar from Hirshfeld analysis of the…
The method reducing the solution of the Schroedinger equation for several types of power potentials to the solution of the eigenvalue problem for the infinite system of algebraic equations is developed. The finite truncation of this system…
We propose a hybrid quantum-classical eigensolver to address the computational challenges of simulating strongly correlated quantum many-body systems, where the exponential growth of the Hilbert space and extensive entanglement render…
The use of near-term quantum devices that lack quantum error correction, for addressing quantum chemistry and physics problems, requires hybrid quantum-classical algorithms and techniques. Here we present a process for obtaining the…
An implementation of the Hartree-Fock (HF) method capable of robust convergence for well-behaved arbitrary central potentials is presented. The Hartree-Fock equations are converted to a generalized eigenvalue problem by employing a B-spline…
We present numerical results for the equation of state of an infinite chain of hydrogen atoms. A variety of modern many-body methods are employed, with exhaustive cross-checks and validation. Approaches for reaching the continuous space…
Hybrid inverse problems are mathematical descriptions of coupled-physics (also called multi-waves) imaging modalities that aim to combine high resolution with high contrast. The solution of a high-resolution inverse problem, a first step…