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physics.chem-ph2024
Efficient and Scalable Wave Function Compression Using Corner Hierarchical Matrices
Kenneth O. Berard, Hongji Gao, Alexander Teplukhin +2
The exponential scaling of complete active space (CAS) and full configuration interaction (CI) calculations limits the ability of quantum chemists to simulate the electronic struct…
physics.chem-ph2021★ 1 cited
Gaussian Processes for Finite Size Extrapolation of Many-Body Simulations
Edgar Josué Landinez Borda, Kenneth O. Berard, Annette Lopez +1
Key to being able to accurately model the properties of realistic materials is being able to predict their properties in the thermodynamic limit. Nevertheless, because most many-bo…