The Hebrew University of Jerusalem Fritz Haber Research Center for Molecular Dynamics Annual Report 2012 PRESENTED TO THE SCIENTIFIC ADVI- SORY COMMITTEE, THE BEIRAT G. Meijer (Chair) S. Arkin M. Asscher E. K. U. Gross H. Grubmüller N. Moiseyev A. Nitzan September 2012 The Fritz Haber Minerva Center for Molecular Dynamics - ANNUAL REPORT 2012 2 The Fritz Haber Minerva Center for Molecular Dynamics - ANNUAL REPORT 2012 Table of Contents INTRODUCTION .................................................................................................................................. 4 RESEARCH GOALS AND ACTIVITIES 4 PRINCIPLES OF OPERATIONS 5 INTERACTION WITH THE UNIVERSITY 5 THE BEIRAT 6 STATISTICS OF SCIENTIFIC IMPACT 6 PAST EVALUATION COMMITTEES 7 PART I: ANNUAL SCIENCE REPORT, 2012 ............................................................................................ 7 INDIVIDUAL RESEARCH PROGRESS REPORTS 9 Noam Agmon .................................................................................................................................... 9 Roi Baer .......................................................................................................................................... 12 Avinoam Ben-Shaul ......................................................................................................................... 21 Robert B. Gerber ............................................................................................................................. 31 Daniel Harries ................................................................................................................................. 36 Ronnie Kosloff ................................................................................................................................. 41 Advisory Editorial Board ................................................................................................................. 47 Raphael D. Levine ........................................................................................................................... 48 Masha Y. Niv ................................................................................................................................... 54 Assaf Zemel ..................................................................................................................................... 65 PART II: CENTER ACTIVITIES ............................................................................................................. 72 INTRODUCTION 72 CONFERENCES AND WORKSHOPS BY THE CENTER (2007-2012) 72 DEVELOPING TEACHING MATERIAL 74 PART III: STATUS REPORT SEPTEMBER 2012 ..................................................................................... 75 PERSONNEL 75 Administrative-technical staff ........................................................................................................ 76 CENTER COMPUTING RESOURCES 76 Number-crunching Resources ......................................................................................................... 77 Other User Services ......................................................................................................................... 77 PART IV: APPENDICES ...................................................................................................................... 78 LIST OF VISITORS AND SEMINARS 2007-2012 78 LIST OF PUBLICATIONS 2008-2012 90 Noam Agmon .................................................................................................................................. 90 Roi Baer .......................................................................................................................................... 90 Avinoam Ben-Shaul ......................................................................................................................... 91 Robert B. Gerber ............................................................................................................................. 92 Daniel Harries ................................................................................................................................. 94 Ronnie Kosloff ................................................................................................................................. 95 Raphael D. Levine ........................................................................................................................... 97 Masha Y. Niv ................................................................................................................................... 99 Assaf Zemel ................................................................................................................................... 100 3 The Fritz Haber Minerva Center for Molecular Dynamics - ANNUAL REPORT 2012 INTRODUCTION The Fritz Haber Research Center for Molecular The diversity of research topics, the scientific Dynamics was established in 1981 by the Miner- impact and level of collaboration with German va Foundation of the Max Planck Society and The groups are reflected in the “individual reports” Hebrew University. The purpose was to support and “recent publications” sections below. The and develop theoretical scientific research in the individual reports include a report from each field of molecular reaction dynamics in Israel and group leader of the center, as well as reports to strengthen the scientific collaboration with from 2 students of each group. Our collaboration German scientists in these fields. Since its inau- with German scientists is also described in each guration, the center became a well-known estab- of the reports, and we also include a special sec- lishment of molecular dynamics research in the tion on this topic below. This is followed by our scientific world with strong influence on the research plan for the next 2 years. Finally, a fi- chemical and materials sciences. The scientific nancial report is included, followed by several impact of the center can be estimated by statis- appendices which give specific details concerning tical figures, discussed below, but this is not the our activities. only source of its success. At least of equal im- portance is that numerous graduate students RESEARCH GOALS AND ACTIVITIES completed their doctoral theses in the center, and a comparable number of post-graduate stu- The original focus of the research of the center dents from many countries began here their emphasized molecular reaction dynamics, then training as independent researchers. Indeed, at the forefront of chemical research. Over the about 4 dozens of our former students and post- years the field of Molecular Dynamics has docs now hold academic and research positions, evolved considerably and remains central to any and of these, a substantial number are profes- fundamental physical/chemical process in mat- sors at first rate academic institutions in various ter. Thus the Molecular Dynamics field did not countries, including Germany (see Appendix 1 for fade out in the course of time and, quiet contra- details). rily, has bloomed and became even more rele- vant as the techniques and computer power The original scientific focus of the center, molec- evolved exponentially. Accordingly, the research ular reaction dynamics, has changed in the done at the Fritz Haber Center has evolved, in- course of time. Just as the term “molecular dy- deed, expanded and flourished throughout the namics” evolved in science, so it developed in years of its existence. Thus, the goal is still de- the center’s activities. This issue as well as the velopment of cutting edge molecular dynamics goal of Israel-German collaboration is discussed methods and applications but the fields of focus in the section on the goals and activities below. and scientific questions changed and with them As mentioned above, the mode of operation of the methods, approximations and general atti- the center and its “operational philosophy” is tudes. As will become apparent in the individual that the center is an umbrella for scientific re- research reports, the fields of activities by the search. We concentrate on offering the re- different researchers form a significant sample of searchers important collective services and sup- activities in the Molecular Dynamics world: port for projects and collaboration with German quantum coherent control, charge transfer exci- scientists that are otherwise unachievable using tations, attosecond dynamics, coarse grained regular funding venues. Details of these are de- dynamics, quantum electronic dynamics in nano- scribed in the section below on “principles of crystals, dynamics in biophysical systems, pro- operations”. 4 The Fritz Haber Minerva Center for Molecular Dynamics - ANNUAL REPORT 2012 ton-transfer dynamics in water environments conferences organized by members of the and proton wires in proteins. center and visitors is given in Appendix 2. 3) Cultivating vibrant collaboration with many sci- PRINCIPLES OF OPERATIONS ence groups in Germany. Many of our visitors are from Germany; some were Minerva fellows who are now faculty members at various German aca- Despite the great evolution in the fields of re- demic institutes. The collaboration with German search over the years, described above, certain scientists is still very strong. For example, out of characteristics have not changed, coined by the the ~145 papers published by scientists of the cen- founding director, Professor R. D. Levine, and ter in the past 3 years (2008-2010) 25 (more than strengthened