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Acceleration of self-consistent-field convergence by combining conventional diagonalization and a diagonalization-free procedure
Title Acceleration of self-consistent-field convergence by combining conventional diagonalization and a diagonalization-free procedure Author Baldes Alexander Co-authors Klopper Wim Šimunek Ján Noga Jozef 1955 SAVANOCH - Ústav anorganickej chémie SAV Weigend Florian Source document Journal of Computational Chemistry. Vol. 32, no. 14 (2011), p. 3129-3134 Language eng - English Country US - United States of America Document kind rozpis článkov z periodík (rbx) Citations ARMBRUSTER, Markus K. Quaternionic formulation of the two-component Kohn-Sham equations and efficient exploitation of point group symmetry. In JOURNAL OF CHEMICAL PHYSICS. ISSN 0021-9606, 2017, vol. 147, no. 5, pp. DESMARAIS, J.K. - ERBA, A. - FLAMENT, J.P. - KIRTMAN, B. Perturbation Theory Treatment of Spin-Orbit Coupling, Part I: Double Perturbation Theory Based on a Single-Reference Initial Approximation. In JOURNAL OF CHEMICAL THEORY AND COMPUTATION. ISSN 1549-9618, AUG 10 2021, vol. 17, no. 8, p. 4697-4711. Dostupné na: https://doi.org/10.1021/acs.jctc.1c00343. BALLESTEROS, F. - LAO, K.U. Accelerating the Convergence of Self-Consistent Field Calculations Using the Many-Body Expansion. In JOURNAL OF CHEMICAL THEORY AND COMPUTATION. ISSN 1549-9618, JAN 11 2022, vol. 18, no. 1, p. 179-191. Dostupné na: https://doi.org/10.1021/acs.jctc.1c00765. VANDAELE, E. - MALIS, M. - LUBER, S. The ΔSCF method for non-adiabatic dynamics of systems in the liquid phase. In JOURNAL OF CHEMICAL PHYSICS. ISSN 0021-9606, APR 7 2022, vol. 156, no. 13. Dostupné na: https://doi.org/10.1063/5.0083340. Category ADCA - Scientific papers in foreign journals registered in Current Contents Connect with IF (impacted) Category of document (from 2022) V3 - Vedecký výstup publikačnej činnosti z časopisu Type of document článok Year 2011 Registered in WOS Registered in SCOPUS Registered in CCC DOI 10.1002/jcc.21877 
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rok CC IF IF Q (best) JCR Av Jour IF Perc SJR SJR Q (best) CiteScore A rok vydania rok metriky IF IF Q (best) SJR SJR Q (best) 2011 2010 4.050 Q1 1.782 Q1
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