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| Main Authors: | , , |
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| Format: | Recurso educativo Open Access |
| Language: | en |
| Published: |
2023
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| Subjects: | |
| Online Access: | https://eric.ed.gov/?id=EJ1443487 |
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| _version_ | 1867181277368549376 |
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| author | Elizabeth Stippell Alexey V. Akimov Oleg V. Prezhdo |
| author_facet | Elizabeth Stippell Alexey V. Akimov Oleg V. Prezhdo Elizabeth Stippell Alexey V. Akimov Oleg V. Prezhdo |
| collection | Education Resources Information Center |
| contents | PySyComp: A Symbolic Python Library for the Undergraduate Quantum Chemistry Course Elizabeth Stippell Alexey V. Akimov Oleg V. Prezhdo Undergraduate Students College Science Quantum Mechanics Chemistry Programming Languages Computation Scientific Concepts Physics Motion Problem Solving Equations (Mathematics) Energy 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. |
| format | Recurso educativo Open Access |
| id | eric_EJ1443487 |
| institution | ERIC Institute of Education Sciences |
| language | en |
| publishDate | 2023 |
| record_format | eric |
| spellingShingle | PySyComp: A Symbolic Python Library for the Undergraduate Quantum Chemistry Course Elizabeth Stippell Alexey V. Akimov Oleg V. Prezhdo Undergraduate Students College Science Quantum Mechanics Chemistry Programming Languages Computation Scientific Concepts Physics Motion Problem Solving Equations (Mathematics) Energy PySyComp: A Symbolic Python Library for the Undergraduate Quantum Chemistry Course Elizabeth Stippell Alexey V. Akimov Oleg V. Prezhdo Undergraduate Students College Science Quantum Mechanics Chemistry Programming Languages Computation Scientific Concepts Physics Motion Problem Solving Equations (Mathematics) Energy 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. |
| title | PySyComp: A Symbolic Python Library for the Undergraduate Quantum Chemistry Course |
| topic | Undergraduate Students College Science Quantum Mechanics Chemistry Programming Languages Computation Scientific Concepts Physics Motion Problem Solving Equations (Mathematics) Energy |
| url | https://eric.ed.gov/?id=EJ1443487 |