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    • Anna Krylov

    50 results in Authors: Anna Krylov

    Category: Theoretical and Computational Chemistry
    ,
    Working Paper
    , Title:

    Calculation of Spin–orbit Couplings Using RASCI Spinless One-Particle Density Matrices: Theory and Applications

    , Authors: Abel Carreras, Hanjie Jiang, Pavel Pokhilko, Anna I. Krylov, Paul M. Zimmerman, David Casanova
    362
    Downloads
    Category: Theoretical and Computational Chemistry
    ,
    Working Paper
    , Title:

    Feshbach-Fano Approach for Calculation of Auger Decay Rates Using Equation-of-Motion Coupled-Cluster Wave Functions: Numerical Examples and Benchmarks

    , Authors: Wojciech Skomorowski, Anna Krylov
    306
    Downloads
    Category: Theoretical and Computational Chemistry
    ,
    Working Paper
    , Title:

    The Effect of Polarizable Environment on Two-Photon Absorption Cross Sections Characterized by the Equation-of-Motion Coupled-Cluster Singles and Doubles Method Combined with the Effective Fragment Potential Approach

    , Authors: Kaushik Nanda, Anna Krylov
    420
    Downloads
    Category: Theoretical and Computational Chemistry
    ,
    Working Paper
    , Title:

    Effective Hamiltonians Derived from Equation-of-Motion Coupled-Cluster Wave-Functions: Theory and Application to the Hubbard and Heisenberg Hamiltonians

    , Authors: Pavel Pokhilko, Anna I. Krylov
    460
    Downloads
    Category: Theoretical and Computational Chemistry
    ,
    Working Paper
    , Title:

    A Simple Molecular Orbital Picture of RIXS Distilled from Many-Body Damped Response Theory

    , Authors: Kaushik Nanda, Anna I. Krylov
    285
    Downloads
    Category: Physical Chemistry
    ,
    Working Paper
    , Title:

    Extension of Frozen Natural Orbital Approximation to Open-Shell References: Theory, Implementation, and Application to Single-Molecule Magnets

    , Authors: Pavel Pokhilko, Daniil Izmodenov, Anna I. Krylov
    401
    Downloads
    Category: Theoretical and Computational Chemistry
    ,
    Working Paper
    , Title:

    How to Stay out of Trouble in RIXS Calculations Within Equation-of-Motion Coupled-Cluster Damped Response Theory? Safe Hitchhiking in the Excitation Manifold by Means of Core-Valence Separation

    , Authors: Kaushik Nanda, Marta L. Vidal, Rasmus Faber, Sonia Coriani, Anna Krylov
    640
    Downloads
    Category: Theoretical and Computational Chemistry
    ,
    Working Paper
    , Title:

    Feshbach-Fano Approach for Calculation of Auger Decay Rates Using Equation-of-Motion Coupled-Cluster Wave Functions: Theory and Implementation

    , Authors: Wojciech Skomorowski, Anna Krylov
    443
    Downloads
    Category: Theoretical and Computational Chemistry
    ,
    Working Paper
    , Title:

    Dyson Orbitals within the fc-CVS-EOM-CCSD Framework: Theory and Application to X-ray Photoelectron Spectroscopy of Ground and Excited States

    , Authors: Marta L. Vidal, Anna Krylov, Sonia Coriani
    919
    Downloads
    1
    Citations
    Category: Theoretical and Computational Chemistry
    ,
    Working Paper
    , Title:

    Equation-of-Motion Coupled-Cluster Theory to Model L-edge X-Ray Absorption and Photoelectron Spectra

    , Authors: Marta L. Vidal, Pavel Pokhilko, Anna Krylov, Sonia Coriani
    377
    Downloads