{"title":"从轨迹集合中提取几何相位","authors":"Huan Yang, Yujun Zheng","doi":"10.1021/acs.jpca.4c02013","DOIUrl":null,"url":null,"abstract":"<p><p>Traditionally, methods designed to investigate the effects of the geometric phase in reaction dynamics, such as including a vector potential in the nuclear Hamiltonian, necessitate the explicit manipulation of geometric phase-related terms in the adiabatic representation. In contrast, the diabatic representation provides an alternative approach that implicitly addresses the geometric phase and nonadiabatic issues. In this study, we present a method to directly extract the phase information on the geometric phase from the ensemble of interdependent trajectories utilizing the diabatic representation. This approach presents a direct means of quantitatively examining the geometric phase effects in dynamics and has the potential to yield observables suitable for experimental measurement.</p>","PeriodicalId":2,"journal":{"name":"ACS Applied Bio Materials","volume":null,"pages":null},"PeriodicalIF":4.6000,"publicationDate":"2024-10-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Extracting the Geometric Phase from the Ensemble of Trajectories.\",\"authors\":\"Huan Yang, Yujun Zheng\",\"doi\":\"10.1021/acs.jpca.4c02013\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p><p>Traditionally, methods designed to investigate the effects of the geometric phase in reaction dynamics, such as including a vector potential in the nuclear Hamiltonian, necessitate the explicit manipulation of geometric phase-related terms in the adiabatic representation. In contrast, the diabatic representation provides an alternative approach that implicitly addresses the geometric phase and nonadiabatic issues. In this study, we present a method to directly extract the phase information on the geometric phase from the ensemble of interdependent trajectories utilizing the diabatic representation. This approach presents a direct means of quantitatively examining the geometric phase effects in dynamics and has the potential to yield observables suitable for experimental measurement.</p>\",\"PeriodicalId\":2,\"journal\":{\"name\":\"ACS Applied Bio Materials\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":4.6000,\"publicationDate\":\"2024-10-31\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"ACS Applied Bio Materials\",\"FirstCategoryId\":\"1\",\"ListUrlMain\":\"https://doi.org/10.1021/acs.jpca.4c02013\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"2024/10/22 0:00:00\",\"PubModel\":\"Epub\",\"JCR\":\"Q2\",\"JCRName\":\"MATERIALS SCIENCE, BIOMATERIALS\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"ACS Applied Bio Materials","FirstCategoryId":"1","ListUrlMain":"https://doi.org/10.1021/acs.jpca.4c02013","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"2024/10/22 0:00:00","PubModel":"Epub","JCR":"Q2","JCRName":"MATERIALS SCIENCE, BIOMATERIALS","Score":null,"Total":0}
Extracting the Geometric Phase from the Ensemble of Trajectories.
Traditionally, methods designed to investigate the effects of the geometric phase in reaction dynamics, such as including a vector potential in the nuclear Hamiltonian, necessitate the explicit manipulation of geometric phase-related terms in the adiabatic representation. In contrast, the diabatic representation provides an alternative approach that implicitly addresses the geometric phase and nonadiabatic issues. In this study, we present a method to directly extract the phase information on the geometric phase from the ensemble of interdependent trajectories utilizing the diabatic representation. This approach presents a direct means of quantitatively examining the geometric phase effects in dynamics and has the potential to yield observables suitable for experimental measurement.