Abstract:
I will discuss our novel robust surface-walking algorithm for locating transition states on potential energy surfaces. By modifying the Trust-Region Image Surface Minimization method to walk to higher-order stationary points, where the Hessian has more than one negative eigenvalue, we have an approach that determines transition states from above, by walking downhill on the potential energy surface. We call this algorithm “ALTRUISM” – Alpine Trust-region Image Surface Method. We have tested the performance of the approach by applying it to a range of systems with several different quantum-chemical methods, and I will review the method and several applications in this talk.
Biography:
I was born in England and lived there until 1965, when my family emigrated to Australia. I completed high school and university studies in Sydney, and then spent three years in Sweden and Germany before taking up a position in Melbourne, Australia, with CSIRO. In 1985 I accepted a position in California, with ELORET Institute of Palo Alto, which involved working at NASA Ames Research Center. In mid-1992 I moved to San Diego, taking up a position as senior staff scientist at General Atomics, working at the San Diego Supercomputer Center, where I rose to be a deputy director, as well as a Professor of Chemistry in the Department of Chemistry and Biochemistry at the University of California, San Diego. I also served as Chief Applications Scientist of the National Partnership for Advanced Computational Infrastructure, a multi-institute collaboration funded from the successor to NSF’s national supercomputer centers’ program. In 2002 I moved to England, to join the faculty at the University of Warwick, where I was Royal Society Wolfson Professor of Chemistry and Chief Scientist for Warwick’s Centre for Scientific Computing. In 2010 I accepted the position of Director of the new Victorian Life Sciences Computation Initiative and Adjunct Professor in the School of Chemistry, University of Melbourne, and moved again to Australia. I stepped down as Director in 2015 and spent two years as a visiting professor in the Chemistry Department at Aarhus University in Denmark. I began my current position at Tianjin University in October 2017.
Seminar Series by the NYU-ECNU Center for Computational Chemistry at NYU Shanghai
This event is open to the NYU Shanghai, NYU, ECNU community and the computational chemistry community.