Convergence analysis of direct minimization and self-consistent iterations
This article is concerned with the numerical solution of subspace optimization problems,
consisting of minimizing a smooth functional over the set of orthogonal projectors of fixed …
consisting of minimizing a smooth functional over the set of orthogonal projectors of fixed …
A new Sobolev gradient method for direct minimization of the Gross–Pitaevskii energy with rotation
I Danaila, P Kazemi - SIAM Journal on Scientific Computing, 2010 - SIAM
In this paper we improve traditional steepest descent methods for the direct minimization of
the Gross–Pitaevskii (GP) energy with rotation at two levels. We first define a new inner …
the Gross–Pitaevskii (GP) energy with rotation at two levels. We first define a new inner …
Riemannian Newton methods for energy minimization problems of Kohn–Sham type
This paper is devoted to the numerical solution of constrained energy minimization problems
arising in computational physics and chemistry such as the Gross–Pitaevskii and Kohn …
arising in computational physics and chemistry such as the Gross–Pitaevskii and Kohn …
Energy-adaptive Riemannian optimization on the Stiefel manifold
This paper addresses the numerical solution of nonlinear eigenvector problems such as the
Gross–Pitaevskii and Kohn–Sham equation arising in computational physics and chemistry …
Gross–Pitaevskii and Kohn–Sham equation arising in computational physics and chemistry …
Computation of ground states of the Gross--Pitaevskii functional via Riemannian optimization
I Danaila, B Protas - SIAM Journal on Scientific Computing, 2017 - SIAM
In this paper we combine concepts from Riemannian optimization P.-A. Absil, R. Mahony,
and R. Sepulchre, Optimization Algorithms on Matrix Manifolds, Princeton University Press …
and R. Sepulchre, Optimization Algorithms on Matrix Manifolds, Princeton University Press …
Convergence of gradient-based algorithms for the Hartree-Fock equations∗
A Levitt - ESAIM: Mathematical Modelling and Numerical …, 2012 - cambridge.org
The numerical solution of the Hartree-Fock equations is a central problem in quantum
chemistry for which numerous algorithms exist. Attempts to justify these algorithms …
chemistry for which numerous algorithms exist. Attempts to justify these algorithms …
Numerical methods for Kohn–Sham models: Discretization, algorithms, and error analysis
Numerical Methods for Kohn–Sham Models: Discretization, Algorithms, and Error Analysis |
SpringerLink Skip to main content Advertisement SpringerLink Account Menu Find a journal …
SpringerLink Skip to main content Advertisement SpringerLink Account Menu Find a journal …
Scalable domain decomposition eigensolvers for Schrödinger operators in anisotropic structures
Kurzfassung Diese Arbeit behandelt die Konstruktion und Analyse von skalierbaren
Vorkonditionierungsstrategien für das lineare Schrödinger-Eigenwertproblem mit …
Vorkonditionierungsstrategien für das lineare Schrödinger-Eigenwertproblem mit …
Analyse numérique pour la théorie de la fonctionnelle de densité
G Kemlin - 2022 - pastel.hal.science
La simulation moléculaire et le calcul de structures électroniques sont des outils
fondamentaux utilisés en chimie, physique de la matière condensée, biologie moléculaire …
fondamentaux utilisés en chimie, physique de la matière condensée, biologie moléculaire …
[PDF][PDF] Bilan d'activités de la division Systèmes
M Baverel, D Normand-Cyrot - 2015 - hal.science
Bilan d'activités de la division Systèmes Page 1 HAL Id: hal-01140208 https://hal.science/hal-01140208
Submitted on 9 Apr 2015 HAL is a multi-disciplinary open access archive for the deposit and …
Submitted on 9 Apr 2015 HAL is a multi-disciplinary open access archive for the deposit and …