01675nam a22002057a 4500 20240117155500.0 240116b ||||| |||| 00| 0 eng d 0021-9584 Stippell, Elizabeth PySyComp : A Symbolic Python Library for the Undergraduate Quantum Chemistry Course Journal Article) Washington DC : American Chemical Society , 2023 4077–4084p. Journal of Chemical Society , Volume 100: Number 10, October 2023 ***______{For Hard Copy, Please visit Library.}________*** Abstract: 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. Computer-Based Learning| Quantum Chemistry Akimov, Alexey V. | Prezhdo, Oleg V. https://doi.org/10.1021/acs.jchemed.2c00974 PER 0 0 0 0 RIEBPL RIEBPL 2024-01-17 0 2024-01-17 00:00:00 2024-01-17 PER 45357 45356