Rigorous Lower Bounds for the Ground State Energy of Molecules by Employing Necessary N-Representability Conditions

Author:

Chaykin Denis1,Jansson Christian2,Keil Frerich1ORCID,Lange Marko2,Ohlhus Kai Torben23ORCID,Rump Siegfried M.24

Affiliation:

1. Institute of Chemical Reaction Engineering, Hamburg University of Technology, Eißendorfer Strasse 38, Hamburg 21073, Germany

2. Institute for Reliable Computing, Hamburg University of Technology, Am Schwarzenberg-Campus 3, Hamburg 21073, Germany

3. Graduate School of Science, Tokyo Woman’s Christian University, 2-6-1 Zempukuji, Suginami-ku, Tokyo 167-8585, Japan

4. Faculty of Science and Engineering, Waseda University, 3-4-1 Okubo, Shinjuku-ku, Tokyo 169-8555, Japan

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Reference76 articles.

1. Variational calculations of fermion second-order reduced density matrices by semidefinite programming algorithm

2. Keil, F. J. In Multiscale Molecular Methods in Applied Chemistry; Kirchner, B., Vrabec, J., Eds.; Topics in Current Chemistry; Springer, 2012; Chapter Multiscale Modelling in Computational Heterogeneous Catalysis; pp 69–107.

3. Semidefinite Programming

4. Convex Optimization

5. Lectures on Modern Convex Optimization

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