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Journal of Computational Chemistry|March 3, 2017
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 nodeIlya A Kaliman, Anna I KrylovJournal of Computational Chemistry|November 14, 2014
Hybrid MPI/OpenMP parallelization of the effective fragment potential method in the libefp software libraryIlya A Kaliman, Lyudmila V SlipchenkoJournal of Computational Chemistry|October 26, 2013
LIBEFP: A new parallel implementation of the effective fragment potential method as a portable software libraryIlya A Kaliman, Lyudmila V SlipchenkoAccounts of Chemical Research|February 24, 2006
Spin-flip equation-of-motion coupled-cluster electronic structure method for a description of excited states, bond breaking, diradicals, and triradicalsAnna I KrylovAnnual Review of Physical Chemistry|January 5, 2008
Equation-of-motion coupled-cluster methods for open-shell and electronically excited species: the Hitchhiker's guide to Fock spaceAnna I KrylovJournal of Molecular Modeling|February 10, 2009
Modeling negative ion defect migration through the gramicidin A channelAlexander V Nemukhin, Ilya A Kaliman, Alexander A MoskovskyJournal of Molecular Graphics & Modelling|August 16, 2011
Minimum energy reaction profiles for ATP hydrolysis in myosinBella L Grigorenko, Ilya A Kaliman, Alexander V NemukhinThe Journal of Chemical Physics|January 22, 2021
Effective Hamiltonians derived from equation-of-motion coupled-cluster wave functions: Theory and application to the Hubbard and Heisenberg HamiltoniansPavel Pokhilko, Anna I KrylovPageof 24