EDP Sciences logo
Subscriber Authentication Point
Search
Menu
All issues ESAIM: M2AN, 34 4 (2000) 749-774 Article references

Articles citing this article

The Citing articles tool gives a list of articles citing the current article.
The citing articles come from EDP Sciences database, as well as other publishers participating in CrossRef Cited-by Linking Program. You can set up your personal account to receive an email alert each time this article is cited by a new article (see the menu on the right-hand side of the abstract page).

Cited article:

OpenOrbitalOptimizer─A Reusable Open Source Library for Self-Consistent Field Calculations

Susi Lehtola and Lori A. Burns
The Journal of Physical Chemistry A (2025)
https://doi.org/10.1021/acs.jpca.5c02110

Convergence of a Riemannian gradient method for the Gross–Pitaevskii energy functional in a rotating frame

Patrick Henning and Mahima Yadav
ESAIM: Mathematical Modelling and Numerical Analysis 59 (2) 1145 (2025)
https://doi.org/10.1051/m2an/2025018

The Gross–Pitaevskii Equation and Eigenvector Nonlinearities: Numerical Methods and Algorithms

Patrick Henning and Elias Jarlebring
SIAM Review 67 (2) 256 (2025)
https://doi.org/10.1137/22M1516324

On the Convergence of Sobolev Gradient Flow for the Gross–Pitaevskii Eigenvalue Problem

Ziang Chen, Jianfeng Lu, Yulong Lu and Xiangxiong Zhang
SIAM Journal on Numerical Analysis 62 (2) 667 (2024)
https://doi.org/10.1137/23M1552553

Geometrical perspective on spin–lattice density-functional theory

Markus Penz and Robert van Leeuwen
The Journal of Chemical Physics 161 (15) (2024)
https://doi.org/10.1063/5.0230494

Approximation of the ground and excited states of atoms and molecules with a single determinant by means of the exact many-particle Hamiltonian

S. Thanos, A. K. Theophilou and P. N. Moustanis
Molecular Physics 122 (3) (2024)
https://doi.org/10.1080/00268976.2023.2252103

Efficient and Robust Ab Initio Self-Consistent Field Acceleration Algorithm Based on a Semiempirical Model Hamiltonian

Langyuan Qin, Zikuan Wang and Bingbing Suo
Journal of Chemical Theory and Computation 20 (20) 8921 (2024)
https://doi.org/10.1021/acs.jctc.4c00893

Fully discretized Sobolev gradient flow for the Gross-Pitaevskii eigenvalue problem

Ziang Chen, Jianfeng Lu, Yulong Lu and Xiangxiong Zhang
Mathematics of Computation (2024)
https://doi.org/10.1090/mcom/4032

Geometric Optimization of Restricted-Open and Complete Active Space Self-Consistent Field Wave Functions

Laurent Vidal, Tommaso Nottoli, Filippo Lipparini and Eric Cancès
The Journal of Physical Chemistry A 128 (31) 6601 (2024)
https://doi.org/10.1021/acs.jpca.4c03213

The dependency of spectral gaps on the convergence of the inverse iteration for a nonlinear eigenvector problem

Patrick Henning
Mathematical Models and Methods in Applied Sciences 33 (07) 1517 (2023)
https://doi.org/10.1142/S0218202523500343

The Markovian Multiagent Monte-Carlo method as a differential evolution approach to the SCF problem for restricted and unrestricted Hartree–Fock and Kohn-Sham-DFT

Linus Bjarne Dittmer and Andreas Dreuw
The Journal of Chemical Physics 159 (13) (2023)
https://doi.org/10.1063/5.0159737

On Optimal Convergence Rates for Discrete Minimizers of the Gross–Pitaevskii Energy in Localized Orthogonal Decomposition Spaces

Patrick Henning and Anna Persson
Multiscale Modeling & Simulation 21 (3) 993 (2023)
https://doi.org/10.1137/22M1516300

Stochastic algorithms for self-consistent calculations of electronic structures

Taehee Ko and Xiantao Li
Mathematics of Computation 92 (342) 1693 (2023)
https://doi.org/10.1090/mcom/3826

Coupled-Cluster theory revisited

Mihály A. Csirik and Andre Laestadius
ESAIM: Mathematical Modelling and Numerical Analysis 57 (2) 645 (2023)
https://doi.org/10.1051/m2an/2022094

Automatic Differentiation for the Direct Minimization Approach to the Hartree–Fock Method

Naruki Yoshikawa and Masato Sumita
The Journal of Physical Chemistry A 126 (45) 8487 (2022)
https://doi.org/10.1021/acs.jpca.2c05922

Energy-adaptive Riemannian optimization on the Stiefel manifold

Robert Altmann, Daniel Peterseim and Tatjana Stykel
ESAIM: Mathematical Modelling and Numerical Analysis 56 (5) 1629 (2022)
https://doi.org/10.1051/m2an/2022036

Linearizable Eigenvector Nonlinearities

Rob Claes, Elias Jarlebring, Karl Meerbergen and Parikshit Upadhyaya
SIAM Journal on Matrix Analysis and Applications 43 (2) 764 (2022)
https://doi.org/10.1137/21M142931X

Sharp Estimation of Convergence Rate for Self-Consistent Field Iteration to Solve Eigenvector-Dependent Nonlinear Eigenvalue Problems

Zhaojun Bai, Ren-Cang Li and Ding Lu
SIAM Journal on Matrix Analysis and Applications 43 (1) 301 (2022)
https://doi.org/10.1137/20M136606X

Convergence analysis of adaptive DIIS algorithms with application to electronic ground state calculations

Maxime Chupin, Mi-Song Dupuy, Guillaume Legendre and Éric Séré
ESAIM: Mathematical Modelling and Numerical Analysis 55 (6) 2785 (2021)
https://doi.org/10.1051/m2an/2021069

A density matrix approach to the convergence of the self-consistent field iteration

Parikshit Upadhyaya, Elias Jarlebring and Emanuel H. Rubensson
Numerical Algebra, Control & Optimization 11 (1) 99 (2021)
https://doi.org/10.3934/naco.2020018

TeraChem: A graphical processing unit‐accelerated electronic structure package for large‐scale ab initio molecular dynamics

Stefan Seritan, Christoph Bannwarth, Bryan S. Fales, Edward G. Hohenstein, Christine M. Isborn, Sara I. L. Kokkila‐Schumacher, Xin Li, Fang Liu, Nathan Luehr, James W. Snyder, Chenchen Song, Alexey V. Titov, Ivan S. Ufimtsev, Lee‐Ping Wang and Todd J. Martínez
WIREs Computational Molecular Science 11 (2) (2021)
https://doi.org/10.1002/wcms.1494

FINITENESS OF THE NUMBER OF CRITICAL VALUES OF THE HARTREE-FOCK ENERGY FUNCTIONAL LESS THAN A CONSTANT SMALLER THAN THE FIRST ENERGY THRESHOLD

Sohei ASHIDA
Kyushu Journal of Mathematics 75 (2) 277 (2021)
https://doi.org/10.2206/kyushujm.75.277

Convergence Analysis of Direct Minimization and Self-Consistent Iterations

Éric Cancès, Gaspard Kemlin and Antoine Levitt
SIAM Journal on Matrix Analysis and Applications 42 (1) 243 (2021)
https://doi.org/10.1137/20M1332864

State-Targeted Energy Projection: A Simple and Robust Approach to Orbital Relaxation of Non-Aufbau Self-Consistent Field Solutions

Kevin Carter-Fenk and John M. Herbert
Journal of Chemical Theory and Computation 16 (8) 5067 (2020)
https://doi.org/10.1021/acs.jctc.0c00502

Double hybrid DFT calculations with Slater type orbitals

Arno Förster and Lucas Visscher
Journal of Computational Chemistry 41 (18) 1660 (2020)
https://doi.org/10.1002/jcc.26209

Computing the self-consistent field in Kohn–Sham density functional theory

N D Woods, M C Payne and P J Hasnip
Journal of Physics: Condensed Matter 31 (45) 453001 (2019)
https://doi.org/10.1088/1361-648X/ab31c0

Guaranteed Convergence of a Regularized Kohn-Sham Iteration in Finite Dimensions

Markus Penz, Andre Laestadius, Erik I. Tellgren and Michael Ruggenthaler
Physical Review Letters 123 (3) (2019)
https://doi.org/10.1103/PhysRevLett.123.037401

Quantum chemistry with Coulomb Sturmians: Construction and convergence of Coulomb Sturmian basis sets at the Hartree-Fock level

Michael F. Herbst, James Emil Avery and Andreas Dreuw
Physical Review A 99 (1) (2019)
https://doi.org/10.1103/PhysRevA.99.012512

A numerical study of the extended Kohn–Sham ground states of atoms

Eric Cancès and Nahia Mourad
Communications in Applied Mathematics and Computational Science 13 (2) 139 (2018)
https://doi.org/10.2140/camcos.2018.13.139

On an Eigenvector-Dependent Nonlinear Eigenvalue Problem

Yunfeng Cai, Lei-Hong Zhang, Zhaojun Bai and Ren-Cang Li
SIAM Journal on Matrix Analysis and Applications 39 (3) 1360 (2018)
https://doi.org/10.1137/17M115935X

Toward quantum-chemical method development for arbitrary basis functions

Michael F. Herbst, Andreas Dreuw and James Emil Avery
The Journal of Chemical Physics 149 (8) (2018)
https://doi.org/10.1063/1.5044765

Computational Mathematics, Numerical Analysis and Applications

Eric Cancès
SEMA SIMAI Springer Series, Computational Mathematics, Numerical Analysis and Applications 13 61 (2017)
https://doi.org/10.1007/978-3-319-49631-3_2

σ-SCF: A direct energy-targeting method to mean-field excited states

Hong-Zhou Ye, Matthew Welborn, Nathan D. Ricke and Troy Van Voorhis
The Journal of Chemical Physics 147 (21) (2017)
https://doi.org/10.1063/1.5001262

Periodic Pulay method for robust and efficient convergence acceleration of self-consistent field iterations

Amartya S. Banerjee, Phanish Suryanarayana and John E. Pask
Chemical Physics Letters 647 31 (2016)
https://doi.org/10.1016/j.cplett.2016.01.033

On the Analysis of the Discretized Kohn--Sham Density Functional Theory

Xin Liu, Zaiwen Wen, Xiao Wang, Michael Ulbrich and Yaxiang Yuan
SIAM Journal on Numerical Analysis 53 (4) 1758 (2015)
https://doi.org/10.1137/140957962

Unphysical and physical solutions in many-body theories: from weak to strong correlation

Adrian Stan, Pina Romaniello, Santiago Rigamonti, Lucia Reining and J A Berger
New Journal of Physics 17 (9) 093045 (2015)
https://doi.org/10.1088/1367-2630/17/9/093045

A Riemannian Newton Algorithm for Nonlinear Eigenvalue Problems

Zhi Zhao, Zheng-Jian Bai and Xiao-Qing Jin
SIAM Journal on Matrix Analysis and Applications 36 (2) 752 (2015)
https://doi.org/10.1137/140967994

Optimal damping algorithm for unrestricted Hartree-Fock calculations

Jun-ichi Yamamoto and Yuji Mochizuki
Chem-Bio Informatics Journal 14 14 (2014)
https://doi.org/10.1273/cbij.14.14

Kohn-Sham calculations with the exact functional

Lucas O. Wagner, Thomas E. Baker, E. M. Stoudenmire, Kieron Burke and Steven R. White
Physical Review B 90 (4) (2014)
https://doi.org/10.1103/PhysRevB.90.045109

A numerical perspective on Hartree−Fock−Bogoliubov theory

Mathieu Lewin and Séverine Paul
ESAIM: Mathematical Modelling and Numerical Analysis 48 (1) 53 (2014)
https://doi.org/10.1051/m2an/2013094

On the Convergence of the Self-Consistent Field Iteration in Kohn--Sham Density Functional Theory

Xin Liu, Xiao Wang, Zaiwen Wen and Yaxiang Yuan
SIAM Journal on Matrix Analysis and Applications 35 (2) 546 (2014)
https://doi.org/10.1137/130911032

s∗-compressibility of the discrete Hartree-Fock equation

Heinz-Jürgen Flad and Reinhold Schneider
ESAIM: Mathematical Modelling and Numerical Analysis 46 (5) 1055 (2012)
https://doi.org/10.1051/m2an/2011077

Unique Solutions to Hartree–Fock Equations for Closed Shell Atoms

Marcel Griesemer and Fabian Hantsch
Archive for Rational Mechanics and Analysis 203 (3) 883 (2012)
https://doi.org/10.1007/s00205-011-0464-5

An analysis for the DIIS acceleration method used in quantum chemistry calculations

Thorsten Rohwedder and Reinhold Schneider
Journal of Mathematical Chemistry 49 (9) 1889 (2011)
https://doi.org/10.1007/s10910-011-9863-y

Numerical Solution of the Hartree–Fock Equation in Multilevel Tensor-Structured Format

B. N. Khoromskij, V. Khoromskaia and H.-J. Flad
SIAM Journal on Scientific Computing 33 (1) 45 (2011)
https://doi.org/10.1137/090777372

Numerical approximations of a nonlinear eigenvalue problem and applications to a density functional model

Huajie Chen, Xingao Gong and Aihui Zhou
Mathematical Methods in the Applied Sciences 33 (14) 1723 (2010)
https://doi.org/10.1002/mma.1292

Accelerating self-consistent field convergence with the augmented Roothaan–Hall energy function

Xiangqian Hu and Weitao Yang
The Journal of Chemical Physics 132 (5) (2010)
https://doi.org/10.1063/1.3304922

KSSOLV—a MATLAB toolbox for solving the Kohn-Sham equations

Chao Yang, Juan C. Meza, Byounghak Lee and Lin-Wang Wang
ACM Transactions on Mathematical Software 36 (2) 1 (2009)
https://doi.org/10.1145/1499096.1499099

Preconditioned gradient flows for nonlinear eigenvalue problems and application to the Hartree‐Fock functional

François Alouges and Christophe Audouze
Numerical Methods for Partial Differential Equations 25 (2) 380 (2009)
https://doi.org/10.1002/num.20347

On the Convergence of the Self-Consistent Field Iteration for a Class of Nonlinear Eigenvalue Problems

Chao Yang, Weiguo Gao and Juan C. Meza
SIAM Journal on Matrix Analysis and Applications 30 (4) 1773 (2009)
https://doi.org/10.1137/080716293

Analytic structure of solutions to multiconfiguration equations

Søren Fournais, Maria Hoffmann-Ostenhof, Thomas Hoffmann-Ostenhof and Thomas Østergaard Sørensen
Journal of Physics A: Mathematical and Theoretical 42 (31) 315208 (2009)
https://doi.org/10.1088/1751-8113/42/31/315208

Asymptotic regularity of solutions to Hartree–Fock equations with Coulomb potential

Heinz‐Jürgen Flad, Reinhold Schneider and Bert‐Wolfgang Schulze
Mathematical Methods in the Applied Sciences 31 (18) 2172 (2008)
https://doi.org/10.1002/mma.1021

Cholesky decomposition of the two-electron integral matrix in electronic structure calculations

I. Røeggen and Tor Johansen
The Journal of Chemical Physics 128 (19) (2008)
https://doi.org/10.1063/1.2925269

Converging self-consistent field equations in quantum chemistry – recent achievements and remaining challenges

Konstantin N. Kudin and Gustavo E. Scuseria
ESAIM: Mathematical Modelling and Numerical Analysis 41 (2) 281 (2007)
https://doi.org/10.1051/m2an:2007022

Density-based Globally Convergent Trust-region Methods for Self-consistent Field Electronic Structure Calculations

Juliano B. Francisco, José Mario Martínez and Leandro Martínez
Journal of Mathematical Chemistry 40 (4) 349 (2006)
https://doi.org/10.1007/s10910-006-9058-0

Globally convergent trust-region methods for self-consistent field electronic structure calculations

Juliano B. Francisco, José Mario Martı́nez and Leandro Martı́nez
The Journal of Chemical Physics 121 (22) 10863 (2004)
https://doi.org/10.1063/1.1814935

Quadratically convergent algorithm for fractional occupation numbers in density functional theory

Eric Cancès, Konstantin N. Kudin, Gustavo E. Scuseria and Gabriel Turinici
The Journal of Chemical Physics 118 (12) 5364 (2003)
https://doi.org/10.1063/1.1555125

Special Volume, Computational Chemistry

Eric Cancès, Mireille Defranceschi, Werner Kutzelnigg, Claude Le Bris and Yvon Maday
Handbook of Numerical Analysis, Special Volume, Computational Chemistry 10 3 (2003)
https://doi.org/10.1016/S1570-8659(03)10003-8

Error bars and quadratically convergent methods for the numerical simulation of the Hartree-Fock equations

Yvon Maday and Gabriel Turinici
Numerische Mathematik 94 (4) 739 (2003)
https://doi.org/10.1007/s002110100358

Exploring potential energy surfaces for chemical reactions: An overview of some practical methods

H. Bernhard Schlegel
Journal of Computational Chemistry 24 (12) 1514 (2003)
https://doi.org/10.1002/jcc.10231

A black-box self-consistent field convergence algorithm: One step closer

Konstantin N. Kudin, Gustavo E. Scuseria and Eric Cancès
The Journal of Chemical Physics 116 (19) 8255 (2002)
https://doi.org/10.1063/1.1470195