Large-Scale Quantum Mechanics with Hartree-Fock
Description
This dataset contains the source code for performing large-scale quantum-mechanical calculations for biophysical systems using the Hartree-Fock method. One use case of the software is the calculation of electronic structures for given biological structures such as proteins at a lower accuracy but with fast run times and a linear complexity. This is achieved by using the quantum-mechanical Hartree-Fock method with a minimal basis set and in combination with a divide-and-conquer approach and the truncation of long-range interactions. Another application is the calculation of absorption spectra for biological systems which is done with the real-time time-dependent Hartree-Fock method. The main file is a python source code which is accelerated using the libraries pytorch and numba for matrix operations and just-in-time compilation. Further information about the use of the software and other deposited files are found in the ReadMe file.
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Except where otherwised noted, this item's license is described as MIT License