Arjan van der Vaart*, Sang T. Le Phan and Brielle Wolfe,
{"title":"辅助量子力学入门概念理解的变分方法的交互应用与可视化","authors":"Arjan van der Vaart*, Sang T. Le Phan and Brielle Wolfe, ","doi":"10.1021/acs.jchemed.4c0156010.1021/acs.jchemed.4c01560","DOIUrl":null,"url":null,"abstract":"<p >We introduce a self-guided, interactive JupyterLab to familiarize undergraduate students with introductory quantum mechanics concepts. In the lab, the linear variational method is applied to a confined particle that is subject to various 1-dimensional potentials, including a step potential, a central potential, a double barrier potential, and parabolic and intersecting parabola potentials. Through visualization of multiple scenarios, students learn about parity and its consequences, tunneling and delocalization, the size and quality of the basis set, and the effect of boundaries and potential surface curvature on ground state probabilities. Chemical applications include ammonia inversion, light absorption by cyanine dyes, and vibrational transitions in HCl. The lab is geared toward students with limited exposure to quantum mechanics and no coding or “pen-and-paper” math is required. All code is hidden and student interaction is through buttons, sliders and fillable fields.</p>","PeriodicalId":43,"journal":{"name":"Journal of Chemical Education","volume":"102 5","pages":"2160–2166 2160–2166"},"PeriodicalIF":2.5000,"publicationDate":"2025-04-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Interactive Application and Visualization of the Variational Method to Aid Conceptual Understanding of Introductory Quantum Mechanics\",\"authors\":\"Arjan van der Vaart*, Sang T. Le Phan and Brielle Wolfe, \",\"doi\":\"10.1021/acs.jchemed.4c0156010.1021/acs.jchemed.4c01560\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p >We introduce a self-guided, interactive JupyterLab to familiarize undergraduate students with introductory quantum mechanics concepts. In the lab, the linear variational method is applied to a confined particle that is subject to various 1-dimensional potentials, including a step potential, a central potential, a double barrier potential, and parabolic and intersecting parabola potentials. Through visualization of multiple scenarios, students learn about parity and its consequences, tunneling and delocalization, the size and quality of the basis set, and the effect of boundaries and potential surface curvature on ground state probabilities. Chemical applications include ammonia inversion, light absorption by cyanine dyes, and vibrational transitions in HCl. The lab is geared toward students with limited exposure to quantum mechanics and no coding or “pen-and-paper” math is required. All code is hidden and student interaction is through buttons, sliders and fillable fields.</p>\",\"PeriodicalId\":43,\"journal\":{\"name\":\"Journal of Chemical Education\",\"volume\":\"102 5\",\"pages\":\"2160–2166 2160–2166\"},\"PeriodicalIF\":2.5000,\"publicationDate\":\"2025-04-29\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Journal of Chemical Education\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://pubs.acs.org/doi/10.1021/acs.jchemed.4c01560\",\"RegionNum\":3,\"RegionCategory\":\"教育学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q2\",\"JCRName\":\"CHEMISTRY, MULTIDISCIPLINARY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Chemical Education","FirstCategoryId":"92","ListUrlMain":"https://pubs.acs.org/doi/10.1021/acs.jchemed.4c01560","RegionNum":3,"RegionCategory":"教育学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"CHEMISTRY, MULTIDISCIPLINARY","Score":null,"Total":0}
Interactive Application and Visualization of the Variational Method to Aid Conceptual Understanding of Introductory Quantum Mechanics
We introduce a self-guided, interactive JupyterLab to familiarize undergraduate students with introductory quantum mechanics concepts. In the lab, the linear variational method is applied to a confined particle that is subject to various 1-dimensional potentials, including a step potential, a central potential, a double barrier potential, and parabolic and intersecting parabola potentials. Through visualization of multiple scenarios, students learn about parity and its consequences, tunneling and delocalization, the size and quality of the basis set, and the effect of boundaries and potential surface curvature on ground state probabilities. Chemical applications include ammonia inversion, light absorption by cyanine dyes, and vibrational transitions in HCl. The lab is geared toward students with limited exposure to quantum mechanics and no coding or “pen-and-paper” math is required. All code is hidden and student interaction is through buttons, sliders and fillable fields.
期刊介绍:
The Journal of Chemical Education is the official journal of the Division of Chemical Education of the American Chemical Society, co-published with the American Chemical Society Publications Division. Launched in 1924, the Journal of Chemical Education is the world’s premier chemical education journal. The Journal publishes peer-reviewed articles and related information as a resource to those in the field of chemical education and to those institutions that serve them. JCE typically addresses chemical content, activities, laboratory experiments, instructional methods, and pedagogies. The Journal serves as a means of communication among people across the world who are interested in the teaching and learning of chemistry. This includes instructors of chemistry from middle school through graduate school, professional staff who support these teaching activities, as well as some scientists in commerce, industry, and government.