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First-Principles Molecular Dynamics in Metal-Halide Perovskites: Contrasting Generalized Gradient Approximation and Hybrid Functionals

Journal Article · · Journal of Physical Chemistry Letters
 [1];  [2];  [3];  [4];  [1];  [5];  [6]
  1. Computational Laboratory for Hybrid/Organic Photovoltaics (CLHYO), Istituto CNR di Scienze e Tecnologie Chimiche “Giulio Natta” (CNR-SCITEC), Via Elce di Sotto 8, 06123 Perugia, Italy
  2. Department of Biomedical Engineering, Northwestern University, Evanston, Illinois 60208, United States
  3. Chemistry Department, College of Science, King Saud University, Riyadh 11451, Kingdom of Saudi Arabia
  4. Computational Laboratory for Hybrid/Organic Photovoltaics (CLHYO), Istituto CNR di Scienze e Tecnologie Chimiche “Giulio Natta” (CNR-SCITEC), Via Elce di Sotto 8, 06123 Perugia, Italy; Chemistry Department, College of Science, King Saud University, Riyadh 11451, Kingdom of Saudi Arabia
  5. Materials and Process Simulation Center, California Institute of Technology, Pasadena, California 91125, United States
  6. Computational Laboratory for Hybrid/Organic Photovoltaics (CLHYO), Istituto CNR di Scienze e Tecnologie Chimiche “Giulio Natta” (CNR-SCITEC), Via Elce di Sotto 8, 06123 Perugia, Italy; Department of Chemistry, Biology and Biotechnology, University of Perugia, Via Elce di Sotto 8, 06123 Perugia, Italy; CompuNet, Istituto Italiano di Tecnologia, Genova 16163, Italy

Not provided.

Research Organization:
California Institute of Technology (CalTech), Pasadena, CA (United States)
Sponsoring Organization:
USDOE Office of Science (SC)
DOE Contract Number:
SC0021266
OSTI ID:
1978090
Journal Information:
Journal of Physical Chemistry Letters, Vol. 12, Issue 49; ISSN 1948-7185
Publisher:
American Chemical Society
Country of Publication:
United States
Language:
English

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