The Lise Meitner – Minerva Center for Computational Quantom Chemistry

The Lise Meitner – Minerva Center for Computational Quantum Chemistry is a joint center that includes members from the Schulich Faculty of Chemistry at the Technion and chemistry departments in the Hebrew University of Jerusalem, Weizmann Institute, Tel Aviv University and Bar Ilan University.

Members:

Technion: Y. Apeloig (co-director), A. Stanger, I. Marek, U. Peskin, and M. Kaftory (em.)

Hebrew University: S. Shaik (director), D. Avnir, A. Shurki, R. Shenhar

Weizmann Institute: M. Bendikov, L. Kronik, J. Martin

Tel Aviv University: O. Hod

Bar Ilan University: D. T. Major

The Center was created in 1996 by S. Shaik (HU) and Y. Apeloig (Technion), and was later extended to include researchers from other universities. The Center is supported by the interest of an endowment created by the Minerva Foundation in Germany. Most of the Center’s financial resources are used to support fellowships for graduate students and post-doctoral fellows.

The Center is devoted to the development and application of quantum chemical techniques and concepts to a variety of chemical problems, thereby enabling theory and experiment to interact and enrich each other. The Center’s members include theoretical and experimental chemists who apply the powerful tools of modern computational quantum chemistry and quantum chemical thought to a variety of problems covering the gamut of chemistry, materials science and biochemistry. The Center also serves as a focal point for training and educating a new generation of qualified young investigators, MSc and PhD students, and post-doctoral fellows. The Center focuses on studying computational chemical problems that are being studied simultaneously experimentally by members of the Center as well as by other research groups worldwide.

Groups of the Center’s members apply computational quantum chemistry to various chemical problems in the fields of mechanistic organic and organometallic chemistry, catalysis, organosilicon chemistry, crystallography, electronic dynamics in nanostructures, and quantum transport through molecules, numerical algorithms for the solution of linear and non-linear Schrödinger Equations.

At the moment, these groups at the Technion comprise some 30 researchers, most of whom are graduate students and post-doctoral fellows. The Center’s members are also advising and assisting other groups in the Schulich Faculty of Chemistry who are interested in applying computational tools to the problems they are studying experimentally.

The Center is equipped with state-of-the-art computer servers: a ZX6000 HP workstation with two Itanium II processors; a SGI Altix 330 workstation with four 1.5GHz Itanium II processors; and four SGI Altix XE340 workstations each with two compute nodes with Nehalem 2.5GHz quad-core state-of-the-art processors (eight processors in each workstation). The Minerva Center members also have access to the Faculty’s computer cluster, which consists of 10 HP workstations with state-of-the-art Nehalem quad-core processors (all together 80 cores) and the Technion’s computer facilities, including a SUN cluster with 128 double-core AMD processors. From mid-2012, we will have priority access to a recently purchased Technion SGI cluster with 1,056 cores. These computational facilities are enabling the Center’s members to remain at the forefront of computational research.

In addition to research activities, the Center organizes annual conferences, mini-workshops and special lectures by world-renowned guest lecturers. The Center also rewards students for their excellence in research with travel grants to scientific conferences.

During the last five years, prominent quantum chemists visited the Center, gave special lectures in the Faculty and interacted with faculty members, including: M. Parrinello (ETH, Switzerland), D. G. Truhalr (Uni. of Minnesota, USA), F. Weinhold (Univ. of Wisconsin, USA), T. Ziegler (Univ. of Calgary, Canada), W. L. Jorgensen (Yale, USA) S. Grimme (Univ. of Münster) and J.S. Fransisco (Purdue Univ. USA), R. Boyd (Dalhousie Univ., Canada), G. Frenking (Univ. of Marburg), L. Radom (Univ. of Sydney, Australia) and P. Schreiner (Univ. of Giessen, Germany). We have also hosted prominent young German scientists in the field of computational quantum chemistry: F. Neese (Univ. of Bonn, Germany), A. Dreuw (Wolfgang Goethe-Univ., Germany), M. Reiher (ETH) and R. Berger (TU Darmstadt, Germany).

Members of The Lise Meitner – Minerva Center for Computational Quantum Chemistry:
1. Apeloig Yitzhak
2. Kaftory Menahem
3. Stanger Amnon