Počet záznamov: 1  

Acceleration of relativistic electron dynamics by means of X2C transformation: Application to the calculation of nonlinear optical properties

  1. NázovAcceleration of relativistic electron dynamics by means of X2C transformation: Application to the calculation of nonlinear optical properties
    Autor Konečný Lukáš
    Spoluautori Kádek Marius

    		Komorovský Stanislav 1982    ORCID

    		Malkina Oľga 1956 SAVANOCH - Ústav anorganickej chémie SAV    ORCID

    		Ruud Kenneth

    		Repiský Michal

    Zdroj.dok. Journal of Chemical Theory and Computation. Vol. 12, no. 12 (2016), p. 5823-5833
    Jazyk dok.eng - angličtina
    KrajinaUS - Spojené štáty
    Druh dok.rozpis článkov z periodík (rbx)
    OhlasyNORMAN, 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. ISSN 1434-6028, 2018, vol. 91, no. 7, pp.
    LIU, Wenjian - XIAO, Yunlong. Relativistic time-dependent density functional theories. In CHEMICAL SOCIETY REVIEWS. ISSN 0306-0012, 2018, vol. 47, no. 12, pp. 4481-4509.
    KASPER, Joseph M. - LESTRANGE, Patrick J. - STETINA, Torin F. - LIA, Xiaosong. Modeling L-2,L-3-Edge X-ray Absorption Spectroscopy with Real-Time Exact Two-Component Relativistic Time-Dependent Density Functional Theory. In JOURNAL OF CHEMICAL THEORY AND COMPUTATION. ISSN 1549-9618, 2018, vol. 14, no. 4, pp. 1998-2006.
    GOINGS, Joshua J. - EGIDI, Franco - LI, Xiaosong. Current development of noncollinear electronic structure theory. In INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY. ISSN 0020-7608, 2018, vol. 118, no. 1, pp.
    GOINGS, Joshua J. - LESTRANGE, Patrick J. - LI, Xiaosong. Real-time time-dependent electronic structure theory. In WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE. ISSN 1759-0876, 2018, vol. 8, no. 1, pp.
    KOULIAS, Lauren N. - WILLIAMS-YOUNG, David B. - NASCIMENTO, Daniel R. - DEPRINCE, A. Eugene - LI, Xiaosong. Relativistic Real-Time Time-Dependent Equation-of-Motion Coupled-Cluster. In JOURNAL OF CHEMICAL THEORY AND COMPUTATION. ISSN 1549-9618, 2019, vol. 15, no. 12, pp. 6617-6624.
    VALENTINE, Andrew J. S. - RADLER, Joseph J. - MILLS, Alexis - KIM, Pyosang - CASTELLANO, Felix N. - CHEN, Lin X. - LI, Xiaosong. Resolving the ultrafast intersystem crossing in a bimetallic platinum complex. In JOURNAL OF CHEMICAL PHYSICS. ISSN 0021-9606, 2019, vol. 151, no. 11, pp.
    VALENTINE, Andrew J. S. - LI, Xiaosong. Toward the evaluation of intersystem crossing rates with variational relativistic methods. In JOURNAL OF CHEMICAL PHYSICS. ISSN 0021-9606, 2019, vol. 151, no. 8, pp.
    JENKINS, Andrew J. - LIU, Hongbin - KASPER, Joseph M. - FRISCH, Michael J. - LI, Xiaosong. Variational Relativistic Two-Component Complete-Active-Space Self-Consistent Field Method. 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. ISSN 0021-9606, 2021, vol. 155, no. 1, pp. Dostupné na: https://doi.org/10.1063/5.0054227.
    YE, L.F. - WANG, H. - ZHANG, Y. - LIU, W.J. Self-adaptive real-time time-dependent density functional theory for x-ray absorptions. In JOURNAL OF CHEMICAL PHYSICS. ISSN 0021-9606, AUG 21 2022, vol. 157, no. 7. Dostupné na: https://doi.org/10.1063/5.0106250.
    HOYER, C.E. - HU, H. - LU, L.X. - KNECHT, S. - LI, X.S. Relativistic Kramers-Unrestricted Exact-Two-Component Density Matrix Renormalization Group. In JOURNAL OF PHYSICAL CHEMISTRY A. ISSN 1089-5639, AUG 4 2022, vol. 126, no. 30, p. 5011-5020. Dostupné na: https://doi.org/10.1021/acs.jpca.2c02150.
    SHARMA, P. - JENKINS, A.J. - SCALMANI, G. - FRISCH, M.J. - TRUHLAR, D.G. - GAGLIARDI, L. - LI, X.S. Exact-Two-Component Multiconfiguration Pair-Density Functional Theory. In JOURNAL OF CHEMICAL THEORY AND COMPUTATION. ISSN 1549-9618, MAY 10 2022, vol. 18, no. 5, p. 2947-2954. Dostupné na: https://doi.org/10.1021/acs.jctc.2c00062.
    LU, L.X. - HU, H. - JENKINS, A.J. - LI, X.S. Exact-Two-Component Relativistic Multireference Second-Order Perturbation Theory. In JOURNAL OF CHEMICAL THEORY AND COMPUTATION. ISSN 1549-9618, MAY 10 2022, vol. 18, no. 5, p. 2983-2992. Dostupné na: https://doi.org/10.1021/acs.jctc.2c00171.
    GROFE, A. - LI, X.S. Relativistic nonorthogonal configuration interaction: application to Lsub2,3/sub-edge X-ray spectroscopy. In PHYSICAL CHEMISTRY CHEMICAL PHYSICS. ISSN 1463-9076, MAY 11 2022, vol. 24, no. 18, p. 10745-10756. Dostupné na: https://doi.org/10.1039/d2cp01127a.
    VALENTINE, A.J.S. - LI, X.S. Intersystem Crossings in Late-Row Elements: A Perspective. In JOURNAL OF PHYSICAL CHEMISTRY LETTERS. ISSN 1948-7185, APR 7 2022, vol. 13, no. 13, p. 3039-3046. Dostupné na: https://doi.org/10.1021/acs.jpclett.2c00207.
    JENKINS, A.J. - HU, H. - LU, L.X. - FRISCH, M.J. - LI, X.S. Two-Component Multireference Restricted Active Space Configuration Interaction for the Computation of L-Edge X-ray Absorption Spectra. In JOURNAL OF CHEMICAL THEORY AND COMPUTATION. ISSN 1549-9618, JAN 11 2022, vol. 18, no. 1, p. 141-150. Dostupné na: https://doi.org/10.1021/acs.jctc.1c00564.
    KategóriaADCA - Vedecké práce v zahraničných karentovaných časopisoch impaktovaných
    Kategória (od 2022)V3 - Vedecký výstup publikačnej činnosti z časopisu
    Typ výstupučlánok
    Rok vykazovania2016
    Registrované vWOS
    Registrované vSCOPUS
    Registrované vCCC
    DOI 10.1021/acs.jctc.6b00740
    článok

    článok

    Názov súboruPrístupVeľkosťStiahnutéTypLicence
    Acceleration of Relativistic Electron Dynamics by Means of X2C Transformation _ Application to the Calculation of Nonlinear Optical Properties.pdfNeprístupný/archív520.7 KB0Vydavateľská verzia
    rokCCIFIF Q (best)JCR Av Jour IF PercSJRSJR Q (best)CiteScore
    A
    rok vydaniarok metrikyIFIF Q (best)SJRSJR Q (best)
    201620155.301Q12.702Q1
Počet záznamov: 1  

  Tieto stránky využívajú súbory cookies, ktoré uľahčujú ich prezeranie. Ďalšie informácie o tom ako používame cookies.

Prijať všetkoNastavenieOdmietnuť všetko