P
Prachi Sharma
Researcher at University of Minnesota
Publications - 23
Citations - 1081
Prachi Sharma is an academic researcher from University of Minnesota. The author has contributed to research in topics: Density functional theory & Excited state. The author has an hindex of 10, co-authored 16 publications receiving 662 citations. Previous affiliations of Prachi Sharma include University of Washington.
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Journal ArticleDOI
OpenMolcas : From Source Code to Insight
Ignacio Fdez. Galván,Morgane Vacher,Ali Alavi,Celestino Angeli,Francesco Aquilante,Jochen Autschbach,Jie J. Bao,Sergey I. Bokarev,Nikolay A. Bogdanov,Rebecca K. Carlson,Liviu F. Chibotaru,Joel Creutzberg,Joel Creutzberg,Nikesh S. Dattani,Mickaël G. Delcey,Sijia S. Dong,Andreas Dreuw,Leon Freitag,Luis Manuel Frutos,Laura Gagliardi,Frédéric Gendron,Angelo Giussani,Angelo Giussani,Leticia González,Gilbert Grell,Meiyuan Guo,Chad E. Hoyer,Marcus Johansson,Sebastian Keller,Stefan Knecht,Goran Kovačević,Erik Källman,Giovanni Li Manni,Marcus Lundberg,Yingjin Ma,Sebastian Mai,João Pedro Malhado,Per-Åke Malmqvist,Philipp Marquetand,Stefanie A. Mewes,Stefanie A. Mewes,Jesper Norell,Massimo Olivucci,Massimo Olivucci,Massimo Olivucci,Markus Oppel,Quan Manh Phung,Kristine Pierloot,Felix Plasser,Markus Reiher,Andrew M. Sand,Igor Schapiro,Prachi Sharma,Christopher J. Stein,Lasse Kragh Sørensen,Donald G. Truhlar,Mihkel Ugandi,Liviu Ungur,Alessio Valentini,Steven Vancoillie,Valera Veryazov,Oskar Weser,Tomasz Adam Wesolowski,Per-Olof Widmark,Sebastian Wouters,Alexander Zech,J. Patrick Zobel,Roland Lindh +67 more
TL;DR: The OpenMolcas environment is described and features unique to simulations of spectroscopic and magnetic phenomena such as the exact semiclassical description of the interaction between light and matter, various X-ray processes, magnetic circular dichroism and properties are described.
Journal ArticleDOI
Multiconfiguration Pair-Density Functional Theory.
TL;DR: The method presented has a computational cost and scaling similar to MCSCF, but a quantitative accuracy, even with the present first approximations to the new types of density functionals, that is comparable to much more expensive multireference perturbation theory methods.
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Density matrix renormalization group pair-density functional theory (DMRG-PDFT): singlet–triplet gaps in polyacenes and polyacetylenes
TL;DR: The density matrix renormalization group (DMRG) is a powerful method to treat static correlation.
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Bimetallic nickel-lutetium complexes: tuning the properties and catalytic hydrogenation activity of the Ni site by varying the Lu coordination environment
TL;DR: In this paper, the authors present three heterobimetallic complexes containing an isostructural nickel center and a lutetium ion in varying coordination environments, and show that altering the coordination sphere of the Lu support can influence the resulting properties and catalytic activity of the active Ni(0) metal center.
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Valence ππ* Excitations in Benzene Studied by Multiconfiguration Pair-Density Functional Theory
TL;DR: A new way to quantify the covalent and ionic character of the electronic states in terms of the components of the total electronic energy is proposed.