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Academic report on August 12-Prof. Graeme Henkelman (The University of Texas at Austin)
发布时间:2019-07-25 来源:国际化学理论中心 浏览:64


From Transition States   to Dynamics over Long Time Scales


Prof. Graeme Henkelman

Reporter’s   institution

The University of Texas   at Austin

Report time

2019-08-12 10:00

Report location

Conference room on the 9th floor9004of Hefei National   Laboratory for Physical Sciences at the Microscale


Hefei National Laboratory for Physical   Sciences at the Microscale, International Center for Chemical Theory (ICCT), Overseas   Expertise Introduction Center for Discipline Innovation, School of Chemistry   and Materials Science















Report introduction


Algorithms for finding   transition states in atomic scale systems will be discussed, as well as how   transition state theory rates can be used with kinetic Monte Carlo for   modeling dynamics in materials over long time scales.

About the   speaker:

Graeme   Henkelman is professor of chemistry and director of Center for Computational   Molecular Sciences in the University of Texas at Austin. He obtained his   Ph.D. in theoretical chemistry in University of Washington in 2001. He is a   main contributor for three saddle point finding methods (NEB, Dimer, and   Lanczos) and several tools (bader and vtsttools) to work with the VASP code.   The primary focus of his group is the development of simulation methodology   to study kinetic processes at the atomic scale, especially in surface growth,   diffusion in solids, and reactions at surfaces. He is also interested in   systems for which there exist or for which we can develop empirical potentials.   This allows for the study of much larger systems and it opens the possibility   to develop methods that would be too costly otherwise, using which to   understand the dynamics of chemical systems over experimental time scales.