Physical Chemistry Seminar-Prof. Lan Cheng, Johns Hopkins University

Event Presenter:

Prof. Lan Cheng

Institution:

Johns Hopkins University

Categories:

Physical Chemistry, Seminar

EXTENDING ACCURATE QUANTUM CHEMISTRY TO HEAVY ELEMENTS

The presentation is focused on recent development of relativistic exact two component wave function-based methods. An atomic mean-field spin-orbit approach within exact two-component theory, the X2CAMF scheme, is shown to significantly enhance the computational efficiency while retaining the accuracy of the parent four component Dirac-Coulomb-Breit approach for calculations of many molecular properties. An efficient implementation of the X2CAMF scheme together with analytic energy gradients for spin-orbit coupled-cluster methods enables accurate calculations of geometries and properties for molecules containing heavy atoms. The applicability of these relativistic quantum-chemical methods is demonstrated using example applications to x-ray spectroscopy and heavy-element spectroscopy pertinent to laser cooling of molecules.

Prof. Lan Cheng Poster

FOR MORE INFORMATION. PLEASE CONTACT: ALISA GRADNEY AT AGRADNEY@WISC.EDU