2009/05/11 by Baiqing Li, Cesare Mollica, Jiří Vaníček +1
Physics and Astronomy · #Ab initio #Advanced Chemical Physics Studies #Dephasing #Dynamics (music) #Laser-Matter Interactions and Applications #Molecular dynamics #Quantum #Quantum algorithm #Quantum dynamics #Representation (politics) #Semiclassical physics #Spectroscopy and Quantum Chemical Studies #physics.chem-ph #physics.comp-ph
paper · pdf · doi:10.1063/1.3187240
published as J. Chem. Phys. 131, 041101 (2009) · 5 pages, 2 figures
arxiv created 2009/05/11 · openalex publication_date 2009/07/23 · arxiv updated 2015/05/13 · openalex created_date 2016/06/24 · openalex updated_date 2026/08/05
Ab initio methods for the electronic structure of molecules have reached a satisfactory accuracy for calculations of static properties but remain too expensive for quantum dynamics calculations. We propose an efficient semiclassical method for evaluating the accuracy of a lower level quantum dynamics, as compared to a higher level quantum dynamics, without having to perform any quantum dynamics. The method is based on the dephasing representation of quantum fidelity and its feasibility is demonstrated on the photodissociation dynamics of CO(2). Our accuracy test can be easily implemented in existing molecular dynamics codes, thus offering wide applicability.