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Acceleration of relativistic electron dynamics by means of X2C transformation: Application to the calculation of nonlinear optical properties
Title Acceleration of relativistic electron dynamics by means of X2C transformation: Application to the calculation of nonlinear optical properties Author Konečný Lukáš Co-authors Kádek Marius Komorovský Stanislav 1982 ORCID Malkina Oľga 1956 SAVANOCH - Ústav anorganickej chémie SAV ORCID Ruud Kenneth Repiský Michal Source document Journal of Chemical Theory and Computation. Vol. 12, no. 12 (2016), p. 5823-5833 Language eng - English Country US - United States of America Document kind rozpis článkov z periodík (rbx) Citations NORMAN, Patrick - DREUW, Andreas. Simulating X-ray Spectroscopies and Calculating Core-Excited States of Molecules. In CHEMICAL REVIEWS. ISSN 0009-2665, 2018, vol. 118, no. 15, pp. 7208-7248. PETRONE, Alessio - WILLIAMS-YOUNG, David B. - SUN, Shichao - STETINA, Torin F. - LI, Xiaosong. An efficient implementation of two-component relativistic density functional theory with torque-free auxiliary variables. In EUROPEAN PHYSICAL JOURNAL B. 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In JOURNAL OF CHEMICAL THEORY AND COMPUTATION. ISSN 1549-9618, 2019, vol. 15, no. 5, pp. 2974-2982. MUTHURAJA, P. - APARNA, V. S. - BEAULA, T. Joselin - JOTHY, V. Bena - DHANDAPANI, M. Supramolecular interactions in itaconic acid-2-amino-4,6-dimethylpyrimidine molecular adduct: Physicochemical characterisation and quantum chemical calculations for the molecular adduct. In JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS. ISSN 0022-3697, 2019, vol. 129, no., pp. 284-292. KASPER, Joseph M. - JENKINS, Andrew J. - SUN, Shichao - LI, Xiaosong. Perspective on Kramers symmetry breaking and restoration in relativistic electronic structure methods for open-shell systems. In JOURNAL OF CHEMICAL PHYSICS. ISSN 0021-9606, 2020, vol. 153, no. 9, pp. Dostupné na: https://doi.org/10.1063/5.0015279. HOYER, Chad E. - LI, Xiaosong. Relativistic two-component projection-based quantum embedding for open-shell systems. In JOURNAL OF CHEMICAL PHYSICS. ISSN 0021-9606, 2020, vol. 153, no. 9, pp. Dostupné na: https://doi.org/10.1063/5.0012433. LI, Xiaosong - GOVIND, Niranjan - ISBORN, Christine - DEPRINCE, A. Eugene - LOPATA, Kenneth. Real-Time Time-Dependent Electronic Structure Theory. In CHEMICAL REVIEWS. ISSN 0009-2665, 2020, vol. 120, no. 18, pp. 9951-9993. Dostupné na: https://doi.org/10.1021/acs.chemrev.0c00223. DE SANTIS, Matteo - BELPASSI, Leonardo - JACOB, Christoph R. - GOMES, Andre Severo Pereira - TARANTELLI, Francesco - VISSCHER, Lucas - STORCHI, Loriano. Environmental Effects with Frozen-Density Embedding in Real-Time Time-Dependent Density Functional Theory Using Localized Basis Functions. In JOURNAL OF CHEMICAL THEORY AND COMPUTATION. ISSN 1549-9618, 2020, vol. 16, no. 9, pp. 5695-5711. Dostupné na: https://doi.org/10.1021/acs.jctc.0c00603. SUN, Shichao - LI, Xiaosong. Relativistic Effects in Magnetic Circular Dichroism: Restricted Magnetic Balance and Temperature Dependence. In JOURNAL OF CHEMICAL THEORY AND COMPUTATION. ISSN 1549-9618, 2020, vol. 16, no. 7, pp. 4533-4542. Dostupné na: https://doi.org/10.1021/acs.jctc.0c00287. HU, Hang - JENKINS, Andrew J. - LIU, Hongbin - KASPER, Joseph M. - FRISCH, Michael J. - LI, Xiaosong. Relativistic Two-Component Multireference Configuration Interaction Method with Tunable Correlation Space. In JOURNAL OF CHEMICAL THEORY AND COMPUTATION. ISSN 1549-9618, 2020, vol. 16, no. 5, pp. 2975-2984. Dostupné na: https://doi.org/10.1021/acs.jctc.9b01290. KASPER, Joseph M. - LI, Xiaosong. Natural transition orbitals for complex two-component excited state calculations. In JOURNAL OF COMPUTATIONAL CHEMISTRY. ISSN 0192-8651, 2020, vol. 41, no. 16, pp. 1557-1563. Dostupné na: https://doi.org/10.1002/jcc.26196. DE SANTIS, Matteo - STORCHI, Loriano - BELPASSI, Leonardo - QUINEY, Harry M. - TARANTELLI, Francesco. PyBERTHART: A Relativistic Real-Time Four-Component TDDFT Implementation Using Prototyping Techniques Based on Python. In JOURNAL OF CHEMICAL THEORY AND COMPUTATION. ISSN 1549-9618, 2020, vol. 16, no. 4, pp. 2410-2429. Dostupné na: https://doi.org/10.1021/acs.jctc.0c00053. KASPER, Joseph M. - GAMELIN, Daniel R. - LI, Xiaosong. Theoretical investigation of quantum confinement on the Rashba effect in ZnO semiconductor nanocrystals. In JOURNAL OF CHEMICAL PHYSICS. ISSN 0021-9606, 2020, vol. 152, no. 1, pp. Dostupné na: https://doi.org/10.1063/1.5128355. POTOTSCHNIG, Johann - DYALL, Kenneth G. - VISSCHER, Lucas - GOMES, Andre Severo Pereira. Electronic spectra of ytterbium fluoride from relativistic electronic structure calculations. In PHYSICAL CHEMISTRY CHEMICAL PHYSICS. ISSN 1463-9076, 2021, vol. 23, no. 39, pp. 22330-22343. Dostupné na: https://doi.org/10.1039/d1cp03701c. GROFE, Adam - GAO, Jiali - LI, Xiaosong. Exact-two-component block-localized wave function: A simple scheme for the automatic computation of relativistic Delta SCF. In JOURNAL OF CHEMICAL PHYSICS. 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Dostupné na: https://doi.org/10.1021/acs.jpca.2c07952. 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 2016 Registered in WOS Registered in SCOPUS Registered in CCC DOI 10.1021/acs.jctc.6b00740 
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File name Access Size Downloaded Type License Acceleration of Relativistic Electron Dynamics by Means of X2C Transformation _ Application to the Calculation of Nonlinear Optical Properties.pdf Neprístupný/archív 520.7 KB 0 Publisher's version 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) 2016 2015 5.301 Q1 2.702 Q1
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