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Toward Large-Scale Restricted Active Space Calculations Inspired by the Schmidt Decomposition

Journal Article · · Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory
 [1];  [2];  [2];  [3];  [4];  [5];  [6]
  1. Wigner Research Centre for Physics, H-1525Budapest, Hungary; Department of Physics of Complex Systems, ELTE Eötvös Loránd University, H-1117, Budapest, Hungary; Department of Chemical and Biological Engineering, The University of Alabama, Tuscaloosa, Alabama35487, United States
  2. Department of Theoretical Physics, Institute of Physics, Budapest University of Technology and Economics, H-1111Budapest, Hungary; MTA-BME Quantum Dynamics and Correlations Research Group, H-1111Budapest, Hungary
  3. Wigner Research Centre for Physics, H-1525Budapest, Hungary
  4. Wigner Research Centre for Physics, H-1525Budapest, Hungary; Department of Chemical and Biological Engineering, The University of Alabama, Tuscaloosa, Alabama35487, United States
  5. Wigner Research Centre for Physics, H-1525Budapest, Hungary; Fachbereich Physik, Philipps-Universität Marburg, 35032Marburg, Germany; Institute for Advanced Study, Technical University of Munich, Lichtenbergstrasse 2a, 85748Garching, Germany
  6. Department of Chemical and Biological Engineering, The University of Alabama, Tuscaloosa, Alabama35487, United States
+ Show Author Affiliations
Not provided.
Research Organization:
Pacific Northwest National Laboratory (PNNL), Richland, WA (United States). Center for Scalable Predictive Methods for Excitations and Correlated Phenomena (SPEC)
Sponsoring Organization:
USDOE
DOE Contract Number:
AC05-76RL01830
OSTI ID:
2424211
Journal Information:
Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory, Journal Name: Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory Journal Issue: 51 Vol. 126; ISSN 1089-5639
Publisher:
American Chemical Society
Country of Publication:
United States
Language:
English

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  • Physical Chemistry Chemical Physics, Vol. 19, Issue 20 https://doi.org/10.1039/C7CP01137G
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