123 related articles for article (PubMed ID: 35748512)
1. 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]
2. Faster Self-Consistent Field (SCF) Calculations on GPU Clusters.
Barca GMJ; Alkan M; Galvez-Vallejo JL; Poole DL; Rendell AP; Gordon MS
J Chem Theory Comput; 2021 Dec; 17(12):7486-7503. PubMed ID: 34780186
[TBL] [Abstract][Full Text] [Related]
3. Quadratically convergent self-consistent field of projected Hartree-Fock.
Uejima M; Ten-No SL
J Chem Phys; 2020 Oct; 153(16):164103. PubMed ID: 33138419
[TBL] [Abstract][Full Text] [Related]
4. A Least-Squares Commutator in the Iterative Subspace Method for Accelerating Self-Consistent Field Convergence.
Li H; Yaron DJ
J Chem Theory Comput; 2016 Nov; 12(11):5322-5332. PubMed ID: 27709930
[TBL] [Abstract][Full Text] [Related]
5. Direct inversion of the iterative subspace with contracted planewave basis functions.
Stuart DW; Mosey NJ
J Comput Chem; 2018 Sep; 39(23):1890-1901. PubMed ID: 30247768
[TBL] [Abstract][Full Text] [Related]
6. 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]
7. Projected Commutator DIIS Method for Accelerating Hybrid Functional Electronic Structure Calculations.
Hu W; Lin L; Yang C
J Chem Theory Comput; 2017 Nov; 13(11):5458-5467. PubMed ID: 28937762
[TBL] [Abstract][Full Text] [Related]
8. A trust-region augmented Hessian implementation for restricted and unrestricted Hartree-Fock and Kohn-Sham methods.
Helmich-Paris B
J Chem Phys; 2021 Apr; 154(16):164104. PubMed ID: 33940809
[TBL] [Abstract][Full Text] [Related]
9. A diagonalization-free optimization algorithm for solving Kohn-Sham equations of closed-shell molecules.
Mrovec M; Berger JA
J Comput Chem; 2021 Mar; 42(7):492-504. PubMed ID: 33347643
[TBL] [Abstract][Full Text] [Related]
10. An efficient self-consistent field method for large systems of weakly interacting components.
Khaliullin RZ; Head-Gordon M; Bell AT
J Chem Phys; 2006 May; 124(20):204105. PubMed ID: 16774317
[TBL] [Abstract][Full Text] [Related]
11. Accelerating self-consistent field convergence with the augmented Roothaan-Hall energy function.
Hu X; Yang W
J Chem Phys; 2010 Feb; 132(5):054109. PubMed ID: 20136307
[TBL] [Abstract][Full Text] [Related]
12. Quantum supercharger library: hyper-parallelism of the Hartree-Fock method.
Fernandes KD; Renison CA; Naidoo KJ
J Comput Chem; 2015 Jul; 36(18):1399-409. PubMed ID: 25975763
[TBL] [Abstract][Full Text] [Related]
13. A MinMax self-consistent-field approach for auxiliary density functional theory.
Köster AM; Del Campo JM; Janetzko F; Zuniga-Gutierrez B
J Chem Phys; 2009 Mar; 130(11):114106. PubMed ID: 19317530
[TBL] [Abstract][Full Text] [Related]
14. Self-consistent field for fragmented quantum mechanical model of large molecular systems.
Jin Y; Su NQ; Xu X; Hu H
J Comput Chem; 2016 Jan; 37(3):321-6. PubMed ID: 26575414
[TBL] [Abstract][Full Text] [Related]
15. 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]
16. Parallel self-consistent-field calculations via Chebyshev-filtered subspace acceleration.
Zhou Y; Saad Y; Tiago ML; Chelikowsky JR
Phys Rev E Stat Nonlin Soft Matter Phys; 2006 Dec; 74(6 Pt 2):066704. PubMed ID: 17280174
[TBL] [Abstract][Full Text] [Related]
17. Communication: Linear-expansion shooting techniques for accelerating self-consistent field convergence.
Wang YA; Yam CY; Chen YK; Chen G
J Chem Phys; 2011 Jun; 134(24):241103. PubMed ID: 21721605
[TBL] [Abstract][Full Text] [Related]
18. A perturbation-based super-CI approach for the orbital optimization of a CASSCF wave function.
Kollmar C; Sivalingam K; Helmich-Paris B; Angeli C; Neese F
J Comput Chem; 2019 May; 40(14):1463-1470. PubMed ID: 30801743
[TBL] [Abstract][Full Text] [Related]
19. Transition State Search Using a Guided Direct Inversion in the Iterative Subspace Method.
May JW; Lehner JD; Frisch MJ; Li X
J Chem Theory Comput; 2012 Dec; 8(12):5175-9. PubMed ID: 26593207
[TBL] [Abstract][Full Text] [Related]
20. Accelerating and stabilizing the convergence of vibrational self-consistent field calculations via the direct inversion of the iterative subspace (vDIIS) algorithm.
Yang EL; Spencer RJ; Zhanserkeev AA; Talbot JJ; Steele RP
J Chem Phys; 2023 Aug; 159(8):. PubMed ID: 37606324
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]
