Anna I. Krylov

Publication Activity (10 Years)

Years Active: 2000-2024
Publications (10 Years): 6

Top Topics

Basis Functions

Nonlinear Functions

Theoretical Framework

Computationally Efficient

Top Venues

J. Comput. Chem.

J. Parallel Distributed Comput.

Publications

Ronit Sarangi, Kaushik D. Nanda, Anna I. Krylov
Two- and one-photon absorption spectra of aqueous thiocyanate anion highlight the role of symmetry in the condensed phase. J. Comput. Chem. 45 (12) (2024)
Saikiran Kotaru, Sven Kähler, Maristella Alessio, Anna I. Krylov
Magnetic exchange interactions in binuclear and tetranuclear iron(III) complexes described by spin-flip DFT and Heisenberg effective Hamiltonians. J. Comput. Chem. 44 (3) (2023)
Khaled Z. Ibrahim, Evgeny Epifanovsky, Samuel Williams, Anna I. Krylov
Cross-scale efficient tensor contractions for coupled cluster computations through multiple programming model backends. J. Parallel Distributed Comput. 106 (2017)
Ilya A. Kaliman, Anna I. Krylov
New algorithm for tensor contractions on multi-core CPUs, GPUs, and accelerators enables CCSD and EOM-CCSD calculations with over 1000 basis functions on a single compute node. J. Comput. Chem. 38 (11) (2017)
Jiri Brabec, Chao Yang, Evgeny Epifanovsky, Anna I. Krylov, Esmond Ng
Reduced-cost sparsity-exploiting algorithm for solving coupled-cluster equations. J. Comput. Chem. 37 (12) (2016)
Dmitry Zuev, Eugene Vecharynski, Chao Yang, Natalie Orms, Anna I. Krylov
New algorithms for iterative matrix-free eigensolvers in quantum chemistry. J. Comput. Chem. 36 (5) (2015)
Khaled Z. Ibrahim, Samuel W. Williams, Evgeny Epifanovsky, Anna I. Krylov
Analysis and tuning of libtensor framework on multicore architectures. HiPC (2014)
Evgeny Epifanovsky, Michael Wormit, Tomasz Kus, Arie Landau, Dmitry Zuev, Kirill Khistyaev, Prashant Manohar, Ilya Kaliman, Andreas Dreuw, Anna I. Krylov
New implementation of high-level correlated methods using a general block tensor library for high-performance electronic structure calculations. J. Comput. Chem. 34 (26) (2013)
Debashree Ghosh, Dmytro Kosenkov, Vitalii Vanovschi, Joanna Flick, Ilya Kaliman, Yihan Shao, Andrew T. B. Gilbert, Anna I. Krylov, Lyudmila V. Slipchenko
Effective fragment potential method in Q-CHEM: A guide for users and developers. J. Comput. Chem. 34 (12) (2013)
Jing Kong, Christopher A. White, Anna I. Krylov, David Sherrill, Ross D. Adamson, Thomas R. Furlani, Michael S. Lee, Aaron M. Lee, Steven R. Gwaltney, Terry R. Adams, Christian Ochsenfeld, Andrew T. B. Gilbert, Gary S. Kedziora, Vitaly A. Rassolov, David R. Maurice, Nikhil Nair, Yihan Shao, Nicholas A. Besley, Paul E. Maslen, Jeremy P. Dombroski, Holger Daschel, Weimin Zhang, Prakashan P. Korambath, Jon Baker, Edward F. C. Byrd, Troy A. Van Voorhis, Manabu Oumi, So Hirata, Chao-Ping Hsu, Naoto Ishikawa, Jan Florián, Arieh Warshel, Benny G. Johnson, Peter M. W. Gill, Martin Head-Gordon, John A. Pople
Q-Chem 2.0: a high-performance ab initio electronic structure program package. J. Comput. Chem. 21 (16) (2000)