National Supercomputer Centre at Linköping University

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Quantum Chemistry Calculations of Molecular Systems
Title: Quantum Chemistry Calculations of Molecular Systems
DNr: NAISS 2023/22-262
Project Type: NAISS Small Compute
Principal Investigator: Yaoquan Tu <yaoquan@kth.se>
Affiliation: Kungliga Tekniska högskolan
Duration: 2023-03-01 – 2024-01-01
Classification: 10407
Keywords:

Abstract

I have developed a robust and efficient electronic structure calculation method based on density-functional-theory. The current project is to use the quantum chemistry calculation software Gaussian to calculate the properties of some selected small molecules for comparison.