koopmans: An Open-Source Package for Accurately and Efficiently Predicting Spectral Properties with Koopmans Functionals

Author:

Linscott Edward B.1ORCID,Colonna Nicola23ORCID,De Gennaro Riccardo1ORCID,Nguyen Ngoc Linh45,Borghi Giovanni1,Ferretti Andrea6,Dabo Ismaila7,Marzari Nicola138ORCID

Affiliation:

1. Theory and Simulation of Materials (THEOS), École Polytechnique Fédérale de Lausanne, 1015 Lausanne, Switzerland

2. Laboratory for Neutron Scattering and Imaging, Paul Scherrer Institut, 5232 Villigen, Switzerland

3. National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne, 1015 Lausanne, Switzerland

4. Faculty of Materials Science and Engineering, Phenikaa University, Hanoi 12116, Vietnam

5. A&A Green Phoenix Group JSC, Phenikaa Research and Technology Institute (PRATI), No. 167 Hoang Ngan, Trung Hoa, Cau Giay, Hanoi 11313, Vietnam

6. Centro S3, CNR−Istituto Nanoscienze, 41125 Modena, Italy

7. Department of Materials Science and Engineering, Materials Research Institute, and Institutes of Energy and the Environment, The Pennsylvania State University, University Park, Pennsylvania 16802, United States

8. Laboratory for Materials Simulations, Paul Scherrer Institut, 5232 Villigen, Switzerland

Funder

Schweizerischer Nationalfonds zur F?rderung der Wissenschaftlichen Forschung

Horizon 2020 Framework Programme

National Foundation for Science and Technology Development

Division of Materials Research

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

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