177 related articles for article (PubMed ID: 21793004)
1. Acceleration of self-consistent-field convergence by combining conventional diagonalization and a diagonalization-free procedure.
Baldes A; Klopper W; Simunek J; Noga J; Weigend F
J Comput Chem; 2011 Nov; 32(14):3129-34. PubMed ID: 21793004
[TBL] [Abstract][Full Text] [Related]
2. Implementation of the diagonalization-free algorithm in the self-consistent field procedure within the four-component relativistic scheme.
Hrdá M; Kulich T; Repiský M; Noga J; Malkina OL; Malkin VG
J Comput Chem; 2014 Sep; 35(23):1725-37. PubMed ID: 24995728
[TBL] [Abstract][Full Text] [Related]
3. Car-Parrinello density matrix search with a first principles fictitious electron mass method for electronic wave function optimization.
Li X; Moss CL; Liang W; Feng Y
J Chem Phys; 2009 Jun; 130(23):234115. PubMed ID: 19548719
[TBL] [Abstract][Full Text] [Related]
4. Linear-scaling implementation of molecular electronic self-consistent field theory.
Sałek P; Høst S; Thøgersen L; Jørgensen P; Manninen P; Olsen J; Jansík B; Reine S; Pawłowski F; Tellgren E; Helgaker T; Coriani S
J Chem Phys; 2007 Mar; 126(11):114110. PubMed ID: 17381199
[TBL] [Abstract][Full Text] [Related]
5. The trust-region self-consistent field method: towards a black-box optimization in Hartree-Fock and Kohn-Sham theories.
Thøgersen L; Olsen J; Yeager D; Jørgensen P; Sałek P; Helgaker T
J Chem Phys; 2004 Jul; 121(1):16-27. PubMed ID: 15260518
[TBL] [Abstract][Full Text] [Related]
6. Liouville-von Neumann molecular dynamics.
Jakowski J; Morokuma K
J Chem Phys; 2009 Jun; 130(22):224106. PubMed ID: 19530761
[TBL] [Abstract][Full Text] [Related]
7. Sparse Projected-Gradient Method As a Linear-Scaling Low-Memory Alternative to Diagonalization in Self-Consistent Field Electronic Structure Calculations.
Birgin EG; Martınez JM; Martınez L; Rocha GB
J Chem Theory Comput; 2013 Feb; 9(2):1043-51. PubMed ID: 26588747
[TBL] [Abstract][Full Text] [Related]
8. Iterative diagonalization for orbital optimization in natural orbital functional theory.
Piris M; Ugalde JM
J Comput Chem; 2009 Oct; 30(13):2078-86. PubMed ID: 19219918
[TBL] [Abstract][Full Text] [Related]
9. Temperature and bath size in exact diagonalization dynamical mean field theory.
Liebsch A; Ishida H
J Phys Condens Matter; 2012 Feb; 24(5):053201. PubMed ID: 22156113
[TBL] [Abstract][Full Text] [Related]
10. Linear-scaling implementation of molecular response theory in self-consistent field electronic-structure theory.
Coriani S; Høst S; Jansík B; Thøgersen L; Olsen J; Jørgensen P; Reine S; Pawłowski F; Helgaker T; Sałek P
J Chem Phys; 2007 Apr; 126(15):154108. PubMed ID: 17461615
[TBL] [Abstract][Full Text] [Related]
11. An efficient approach for self-consistent-field energy and energy second derivatives in the atomic-orbital basis.
Liang W; Zhao Y; Head-Gordon M
J Chem Phys; 2005 Nov; 123(19):194106. PubMed ID: 16321075
[TBL] [Abstract][Full Text] [Related]
12. Development of parallel density functional program using distributed matrix to calculate all-electron canonical wavefunction of large molecules.
Inaba T; Sato F
J Comput Chem; 2007 Apr; 28(5):984-95. PubMed ID: 17269119
[TBL] [Abstract][Full Text] [Related]
13. Implementation of divide-and-conquer method including Hartree-Fock exchange interaction.
Akama T; Kobayashi M; Nakai H
J Comput Chem; 2007 Sep; 28(12):2003-12. PubMed ID: 17455367
[TBL] [Abstract][Full Text] [Related]
14. Improved convergence in block copolymer self-consistent field theory by Anderson mixing.
Thompson RB; Rasmussen KØ; Lookman T
J Chem Phys; 2004 Jan; 120(1):31-4. PubMed ID: 15267258
[TBL] [Abstract][Full Text] [Related]
15. New algorithms for iterative matrix-free eigensolvers in quantum chemistry.
Zuev D; Vecharynski E; Yang C; Orms N; Krylov AI
J Comput Chem; 2015 Feb; 36(5):273-84. PubMed ID: 25470492
[TBL] [Abstract][Full Text] [Related]
16. MOLCAS 7: the next generation.
Aquilante F; De Vico L; Ferré N; Ghigo G; Malmqvist PA; Neogrády P; Pedersen TB; Pitonák M; Reiher M; Roos BO; Serrano-Andrés L; Urban M; Veryazov V; Lindh R
J Comput Chem; 2010 Jan; 31(1):224-47. PubMed ID: 19499541
[TBL] [Abstract][Full Text] [Related]
17. Q-Next: A Fast, Parallel, and Diagonalization-Free Alternative to Direct Inversion of the Iterative Subspace.
Seidl C; Barca GMJ
J Chem Theory Comput; 2022 Jul; 18(7):4164-4176. PubMed ID: 35748512
[TBL] [Abstract][Full Text] [Related]
18. The augmented Roothaan-Hall method for optimizing Hartree-Fock and Kohn-Sham density matrices.
Høst S; Olsen J; Jansík B; Thøgersen L; Jørgensen P; Helgaker T
J Chem Phys; 2008 Sep; 129(12):124106. PubMed ID: 19045005
[TBL] [Abstract][Full Text] [Related]
19. Algorithms for the electronic and vibrational properties of nanocrystals.
Chelikowsky JR; Zayak AT; Chan TL; Tiago ML; Zhou Y; Saad Y
J Phys Condens Matter; 2009 Feb; 21(6):064207. PubMed ID: 21715910
[TBL] [Abstract][Full Text] [Related]
20. Self-consistent hybrid functionals for solids: a fully-automated implementation.
Erba A
J Phys Condens Matter; 2017 Aug; 29(31):314001. PubMed ID: 28594334
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]
