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ERIC Number: EJ1443487
Record Type: Journal
Publication Date: 2023-Oct
Pages: 8
Abstractor: As Provided
ISBN: N/A
ISSN: ISSN-0021-9584
EISSN: EISSN-1938-1328
Available Date: N/A
PySyComp: A Symbolic Python Library for the Undergraduate Quantum Chemistry Course
Elizabeth Stippell; Alexey V. Akimov; Oleg V. Prezhdo
Journal of Chemical Education, v100 n10 p4077-4084 2023
We report an educational tool for the upper level undergraduate quantum chemistry or quantum physics course that uses a symbolic approach via the PySyComp Python library. The tool covers both time-independent and time-dependent quantum chemistry, with the latter rarely considered in the foundations course due to topic complexity. We use quantized Hamiltonian dynamics (QHD) that provides a simple extension of classical dynamics and captures key quantum effects. The PySyComp library can compute various concepts regarding the fundamental postulates of quantum mechanics, including normalized wave functions, expectation values, and commutators, which are at the core of solving the Heisenberg equations of motion. It provides a tool for students to experiment with simple models and explore the key quantum concepts, such as zero-point energy, tunneling, and decoherence.
Division of Chemical Education, Inc. and ACS Publications Division of the American Chemical Society. 1155 Sixteenth Street NW, Washington, DC 20036. Tel: 800-227-5558; Tel: 202-872-4600; e-mail: eic@jce.acs.org; Web site: http://pubs.acs.org/jchemeduc
Publication Type: Journal Articles; Reports - Research
Education Level: Higher Education; Postsecondary Education
Audience: N/A
Language: English
Sponsor: N/A
Authoring Institution: N/A
Grant or Contract Numbers: N/A
Author Affiliations: N/A