Roberto Car

Last updated
Roberto Car
Born (1947-01-03) January 3, 1947 (age 76)
Trieste, Italy
Education Politecnico di Milano
Known for Car–Parrinello method
Scientific career
Institutions EPFL
IBM
SISSA
University of Geneva
Princeton University
Doctoral advisor Orazio Svelto

Roberto Car (born 3 January 1947 in Trieste) is an Italian physicist and the Ralph W. Dornte *31 Professor in Chemistry at Princeton University, where he is also a faculty member in the Princeton Institute for the Science and Technology of Materials. [1] He conducts research on the simulation of molecular dynamics phenomena.

Contents

Life

Car studied physics and attained a doctorate in 1971 in nuclear technology at the Politecnico di Milano. He was a postdoc at the University of Milan from 1973 to 1974, an assistant at the École Polytechnique Fédérale de Lausanne (EPFL) from 1977 to 1981, employed at the Thomas J. Watson Research Center of IBM from 1981 to 1983, associate professor for physics at SISSA in Trieste (in 1990/91 as full professor) from 1984 to 1990, and professor for physics at the University of Geneva (and director of the IRRMA of EPFL) from 1991 to 1999.

He is a professor in the Theory Department, of the Fritz Haber Institute of the Max Planck Society. [2]

He is a member of the Italian Scientists and Scholars in North America Foundation. [3]

Awards

In 2009 he shared the Dirac Medal with Michele Parrinello for their development of the ab initio molecular dynamics simulation method. The method combines the quantum mechanical density functional theory for calculation of electronic structure with methods of molecular dynamics for the simulation of classical ("Newtonian") atomic movements. They call their procedure ab initio molecular dynamics ; it is also well known as the Car–Parrinello method. The procedure was jointly developed by both men in 1985, [4] when they were in Trieste. Their procedure has found various applications in solid-state physics, biochemistry, chemical physics, and materials science.

In 1990 he received the Hewlett-Packard prize of the European Physical Society, in 1995 the Rahman Prize of the American Physical Society, [5] where he is a Fellow, and in 2009 with Parinello the Sidney Fernbach Award of the IEEE. [6] [7] In 2008, he received the Humboldt Foundation Research Award for senior US scientists. In 2007, a birthday symposium was held at ICTP. [8] He received the Aneesur Rahman prize in computational physics. The Aneesur Rahman Prize is the highest honor given by the American Physical Society for work in computational physics. In 2020 he was awarded the Benjamin Franklin Medal (Franklin Institute) in Chemistry. [9]

In 2016 he was elected to the National Academy of Sciences. [10] In the same year he was awarded the American Chemical Society's Award in Theoretical Chemistry.

Related Research Articles

Computational chemistry is a branch of chemistry that uses computer simulation to assist in solving chemical problems. It uses methods of theoretical chemistry, incorporated into computer programs, to calculate the structures and properties of molecules, groups of molecules, and solids. It is essential because, apart from relatively recent results concerning the hydrogen molecular ion, the quantum many-body problem cannot be solved analytically, much less in closed form. While computational results normally complement the information obtained by chemical experiments, it can in some cases predict hitherto unobserved chemical phenomena. It is widely used in the design of new drugs and materials.

<span class="mw-page-title-main">Computational physics</span> Numerical simulations of physical problems via computers

Computational physics is the study and implementation of numerical analysis to solve problems in physics. Historically, computational physics was the first application of modern computers in science, and is now a subset of computational science. It is sometimes regarded as a subdiscipline of theoretical physics, but others consider it an intermediate branch between theoretical and experimental physics — an area of study which supplements both theory and experiment.

<span class="mw-page-title-main">Charles H. Bennett (physicist)</span> American physicist, information theorist, and IBM Research fellow

Charles Henry Bennett is a physicist, information theorist and IBM Fellow at IBM Research. Bennett's recent work at IBM has concentrated on a re-examination of the physical basis of information, applying quantum physics to the problems surrounding information exchange. He has played a major role in elucidating the interconnections between physics and information, particularly in the realm of quantum computation, but also in cellular automata and reversible computing. He discovered, with Gilles Brassard, the concept of quantum cryptography and is one of the founding fathers of modern quantum information theory.

Car–Parrinello molecular dynamics or CPMD refers to either a method used in molecular dynamics or the computational chemistry software package used to implement this method.

<span class="mw-page-title-main">Fritz Haber Institute of the Max Planck Society</span> German catalysis research institute

The Fritz Haber Institute of the Max Planck Society (FHI) is a science research institute located at the heart of the academic district of Dahlem, in Berlin, Germany.

The Aneesur Rahman Prize for Computational Physics is a prize that has been awarded annually by the American Physical Society since 1993. The recipient is chosen for "outstanding achievement in computational physics research". The prize is named after Aneesur Rahman, pioneer of the molecular dynamics simulation method. The prize was valued at $5,000 from 2007 to 2014, and is currently valued at $10,000.

<span class="mw-page-title-main">CP2K</span>

CP2K is a freely available (GPL) quantum chemistry and solid state physics program package, written in Fortran 2008, to perform atomistic simulations of solid state, liquid, molecular, periodic, material, crystal, and biological systems. It provides a general framework for different methods: density functional theory (DFT) using a mixed Gaussian and plane waves approach (GPW) via LDA, GGA, MP2, or RPA levels of theory, classical pair and many-body potentials, semi-empirical and tight-binding Hamiltonians, as well as Quantum Mechanics/Molecular Mechanics (QM/MM) hybrid schemes relying on the Gaussian Expansion of the Electrostatic Potential (GEEP). The Gaussian and Augmented Plane Waves method (GAPW) as an extension of the GPW method allows for all-electron calculations. CP2K can do simulations of molecular dynamics, metadynamics, Monte Carlo, Ehrenfest dynamics, vibrational analysis, core level spectroscopy, energy minimization, and transition state optimization using NEB or dimer method.

<span class="mw-page-title-main">Michael L. Klein</span> American chemist (born 1940)

Michael Lawrence KleinNAS is Laura H. Carnell Professor of Science and director of the Institute for Computational Molecular Science in the college of science and technology at Temple University in Philadelphia, US. He was previously the Hepburn Professor of Physical Science in the Center for Molecular Modeling at the University of Pennsylvania. Currently, he serves as the dean of the college of science and technology and has since 2013.

Gary S. Grest is an American computational physicist at Sandia National Laboratories.

The Sidney Fernbach Award established in 1992 by the IEEE Computer Society, in memory of Sidney Fernbach, one of the pioneers in the development and application of high performance computers for the solution of large computational problems as the Division Chief for the Computation Division at Lawrence Livermore Laboratory from the late 1950s through the 1970s. A certificate and $2,000 are awarded for outstanding contributions in the application of high performance computers using innovative approaches. The nomination deadline is 1 July each year.

<span class="mw-page-title-main">Michele Parrinello</span> Italian physicist (born 1945)

Michele Parrinello is an Italian physicist particularly known for his work in molecular dynamics. Parrinello and Roberto Car were awarded the Dirac Medal and the Sidney Fernbach Award in 2009 for their continuing development of the Car–Parrinello method, first proposed in their seminal 1985 paper, "Unified Approach for Molecular Dynamics and Density-Functional Theory". They have continued to receive awards for this breakthrough, most recently the Dreyfus Prize in the Chemical Sciences and the 2020 Benjamin Franklin Medal in Chemistry.

<span class="mw-page-title-main">Quantum ESPRESSO</span>

Quantum ESPRESSO is a suite for first-principles electronic-structure calculations and materials modeling, distributed for free and as free software under the GNU General Public License. It is based on density-functional theory, plane wave basis sets, and pseudopotentials. ESPRESSO is an acronym for opEn-Source Package for Research in Electronic Structure, Simulation, and Optimization.

The following timeline starts with the invention of the modern computer in the late interwar period.

<span class="mw-page-title-main">Emily A. Carter</span> American chemist

Emily Ann Carter is the Gerhard R. Andlinger Professor in Energy and the Environment and a professor of mechanical and aerospace engineering, the Andlinger Center for Energy and the Environment, and the Program in Applied and Computational Mathematics at Princeton University. She has been on the faculty at Princeton since 2004, including as serving as Princeton's Dean of the School of Engineering and Applied Science from 2016 to 2019. She moved to UCLA to serve as executive vice chancellor and provost and a distinguished professor of chemical and biomolecular engineering, before returning to Princeton in December 2021. Carter is a theorist and computational scientist whose work combines quantum mechanics, solid-state physics, and applied mathematics. 

Frans Pretorius is a South African and Canadian physicist, specializing in computer simulations in astrophysics and numerical solutions of Einstein's field equations. He is professor of physics at Princeton University and director of the Princeton Gravity Initiative.

<span class="mw-page-title-main">Giulia Galli</span> American condensed-matter physicist

Giulia Galli is a condensed-matter physicist. She is the Liew Family Professor of Electronic Structure and Simulations in the Pritzker School of Molecular Engineering and the department of chemistry at the University of Chicago and senior scientist at Argonne National Laboratory. She is also the director of the Midwest Integrated Center for Computational Materials. She is recognized for her contributions to the fields of computational condensed-matter, materials science, and nanoscience, most notably first principles simulations of materials and liquids, in particular materials for energy, properties of water, and excited state phenomena.

<span class="mw-page-title-main">Ursula Röthlisberger</span> Professor of computational chemistry

Ursula Röthlisberger is a professor of computational chemistry at École Polytechnique Fédérale de Lausanne. She works on density functional theory using mixed quantum mechanical/molecular mechanical methods. She is an associate editor of the American Chemical Society Journal of Chemical Theory and Computation and a fellow of the American Association for the Advancement of Science.

Qbox is an open-source software package for atomic-scale simulations of molecules, liquids and solids. It implements first principles molecular dynamics, a simulation method in which inter-atomic forces are derived from quantum mechanics. Qbox is released under a GNU General Public License (GPL) with documentation provided at http://qboxcode.org. It is available as a FreeBSD port.

Pablo G. Debenedetti is the Dean for Research, the Class of 1950 Professor in Engineering and Applied Science, and a professor of chemical and biological engineering at Princeton University. His research focuses on thermodynamics, statistical mechanics, and computer simulations of liquids and glasses.

References

  1. "Roberto Car | Princeton University Department of Chemistry". chemistry.princeton.edu. Retrieved 2020-06-15.
  2. "Theory Department of the FHI - Theory Department - Prof. Dr. Roberto Car". Fhi-berlin.mpg.de. Retrieved 2010-07-31.
  3. "About Us: Who We Are". Issnaf.org. Retrieved 2010-07-31.
  4. Unified Approach for Molecular Dynamics and Density Functional Theory , Physical Review Letters, Vol.55, 1985, pp.2471-4, Abstract
  5. "Roberto Car | Princeton University | ResearchCrossroads Profile". Researchcrossroads.org. Retrieved 2010-07-31.
  6. "Car and Parrinello Named 2009 Fernbach Winners". Computer.org. 2009-10-15. Retrieved 2010-07-31.
  7. "Roberto Car, Michele Parrinello win Computer Society's Fernbach Award". Nanowerk.com. 2009-10-22. Retrieved 2010-07-31.
  8. "Roberto Car 60th Birthday Symposium", accessdate July 31, 2010
  9. Benjamin Franklin Medal 2020
  10. National Academy of Sciences Members and Foreign Associates Elected, News from the National Academy of Sciences, National Academy of Sciences, May 3, 2016, retrieved 2016-05-14.