Python Based Hartree Fock Approximations for Verifying Molecular Energy and Stability of Computation
Автор: ASDRP
Загружено: 2024-03-10
Просмотров: 189
Описание:
February 27, 2024
Department of Computer Science & Engineering
Python-based Hartree-Fock approximations for molecular energy
The ground state energy of a molecule is very useful in verifying the feasibility and stability of a given molecule. This energy is difficult to compute exactly, but approximation methods can be used to obtain very close estimates of the energy. One such method, called Hartree-Fock, is simulated with a Python program called PySCF to calculate these energies. Our research aims to verify the accuracy and efficiency of this program and make it more accessible for use in the future through the creation of a UI to streamline the research process.
RESEARCHERS: Allen Li Monta Vista High School '25, Ram Sunnyvale Liberal Arts and Science Academy '25, Akash Guntamadugu McMahan Lab '26
ADVISOR: McMahan Lab Quantum Computing & Computer Science
KEYWORDS: Quantum chemistry | molecular energy | Hartree-Fock | PySCF
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