# Berni J. Alder CECAM Prize

The Berni J. Alder CECAM Prize recognizes exceptional contributions to the field of microscopic simulation of matter. The prize is meant to honour an individual scientist; exceptionally it can be awarded to at most three scientists having equally contributed to the specific topic for which the prize is granted. This is the most prestigious European prize for computer simulations in condensed matter physics/chemistry, statistical physics and physical chemistry. The 5000 Euros prize, awarded every three years, was originally created in 1999.

# Prize winners

## 2016 - David M. Ceperley and Eberhard K. U. Gross

The Berni J. Alder CECAM Prize for 2016 will be jointly awarded to Professor David M Ceperley, Department of Physics, University of Illinois at Urbana-Champaign and to Professor Hardy Gross, Director of the Max Planck Institute of Microstructure Physics, Halle on November 23 2016, EPFL, Lausanne, Switzerland.

The two nominees have made fundamental ground-breaking contributions to the modern field of electronic structure calculations widely used to describe by first principles the equilibrium and excited state properties of materials and molecular structures. Even if they have not worked together they have jointly shaped the filed and many of the major achievements are based on their pioneering contributions. They have always focus their activities on fundamental questions and very carefully developed the formalism that ultimately leads to novel computational techniques.

Professor David Ceperley is one of the pioneers in the development and application of path integral Monte Carlo methods for quantum systems at finite temperature, such as superfluid helium and hydrogen under extreme conditions. He developed novel methods for stochastic computation of quantum systems and introduced and developed the Coupled Electron-Ion Monte Carlo, a first- principles simulation method to perform statistical calculations of finite temperature quantum nuclei using electronic energies. His most important contribution is the calculation of the energy of the electron gas, providing basic input for most numerical calculations of electronic structure.

Professor Hardy Gross on the other hand has made outstanding contributions to the development of time-dependent (TD) density functional theory (DFT) that are among the most influential works in computational physics. Hardy is best known for the development of time dependent density functional theory (TDDFT). But this is by no means his only contribution. He followed this up with developing superconducting density functional theory (SCDFT) and most recently the time dependent potential energy surface (TDPES). He has also made pioneering contributions to reduced density matrix functional theory (RDMFT), ultra-fast phenomena, as well as non-adiabatic processes.

This joint award recognises that they have developed genuinely complementary methods to rigorously solve the quantum many-body problem at the level of interacting electrons and nuclei .

## 2013 - Herman J.C. Berendsen and Jean-Pierre Hansen

## CECAM prize story in Moscow 2013

Moscow 2013

Both these scientists have made outstanding contributions to the developments in molecular dynamics and related simulation methods for understanding the properties of materials ranging from simple and complex liquids and solids to proteins, ionic liquids and plasmas.

Professor Berendsen, through the development of the GROMOS package and the associated force fields, has used simulation to study fundamental processes in biochemistry and molecular biology. His important methodological contributions include the weak coupling strategy for constant pressure and temperature dynamics and the SHAKE algorithm for constraint dynamics. His force fields for water are extensively used in bimolecular simulations.

Professor Hansen was among the first to demonstrate the power of computer simulation as a reliable test-bed for simple theories that can be used to understand complicated phenomena. He has used simulation to probe the freezing of liquids and the structure and dynamics of charged fluids and plasmas. He has validated integral equation theories of strongly coupled fluids by appeal to simulation. He has also made important contributions to the field of charged and neutral colloids through this approach.

**The prize was awarded during CCP2013, held in Moscow, Russian Federation, August 20-24, 2013.**

## 2010 - Roberto Car and Michele Parrinello

*"For their invention and development of an ingenious method that, by unifying approaches based on quantum mechanics and classical dynamics, allows computer experiments to uncover otherwise inaccessible aspects of physical and biological sciences. Their work catalyzes cooperation among different scientific communities leading to a deeper understanding of nature."*

**The prize was awarded during CCP2010, held in Trondheim, Norway, June 23-26, 2010.**

## 2007 - Daan Frenkel

**The prize was awarded during CCP2007, held in Brussels, Belgium, September 5-8, 2007.**

## 2004 - Mike Klein

At the occasion of the CCP 2004 conference held in Genova, a ceremony took place for the award of the 2004 Berni J. Alder CECAM prize to professor Mike Klein. Michel Mareschal, CECAM director recalled the history of the prize and the importance it has taken in the last years in the Computational Condensed Matter community. Berni J. Alder presented the prize to Mike L. Klein, and, in his presentation reminded the audience of his past collaboration with Mike Klein. Professor Mike Klein, after receiving the award, made a presentation called "Genova to Genova: a 40-year journey in computation", ending with the following recommendation : "**pursue your dreams**".

During the past decade, computer simulations have transformed Chemical Physics and Materials Science. Computer Simulation has become an essential tool to predict and analyze the properties of complex (bio)materials. This development is the culmination of four decades of pioneering work that laid the foundations of this field. Professor Klein belongs to the small group of brilliant scientists who transformed Molecular Dynamics from a tool in Theoretical Physics to the workhorse of what is now commonly referred to as "Computational Materials Science". No single person has contributed on a broader front to the application of Molecular Dynamics and Monte Carlo simulations to practical problems in many different areas of science.

Mike Klein's leadership has been crucial in the development of a variety of computational tools such as constant-temperature Molecular Dynamics, Quantum simulations (specifically path-integral simulations), extended-Lagrangian methods and multiple-timestep Molecular Dynamics. Professor Klein's contributions are widely recognized, well beyond the community of computer simulators. He has made important contributions to the numerical study of molecular solids and liquids, hydrogen-bonded liquids, chain molecules, self-assembled monolayers and, more recently, ion channels and biological membranes. Finally, Professor Klein has played a key role in building and maintaining a strong link between the North American and European scientific communities.

## 2001 - Kurt Binder

Professor Kurt Binder from the University of Mainz was awarded the Berni J. Alder CECAM prize on September 6th, 2001, at the Conference on Computational Physics (CCP 2001) in Aachen, for pioneering the development of the Monte Carlo method as a quantitative tool in Statistical Physics and for catalyzing its application in many areas of physical research.

Kurt Binder's name is synonymous with Monte Carlo computer simulations because he established this technique as a quantitative methodology in statistical physics, an achievement that marked the turning point from qualitative to quantitative analysis. The combination of quantitative Monte Carlo simulations coupled with analytical theory allowed Binder to make contributions to many different fields of statistical and condensed matter physics.

- Lattice gas and Ising systems and their phase diagrams
- Ordering phenomena in monolayers and interfacial phenomena
- Ferroelectrics
- Polymers statics, dynamics, and phase behavior
- Surface critical phenomena and wetting
- Random systems, spin-, quadrupolar-, and structural glasses
- Dynamic interpretation of stochastic Monte Carlo processes
- Phase separation kinetics, spinodal decomposition, and nucleation
- Dynamics of first and second order phase transitions

In all these fields Binder's contributions are widely recognized. The methods Binder pioneered have had very broad applicability and the impact and influence of his work has been truly enormous.

Professor Binder receives the award for his seminal contributions to the solution of analytically intractable problems which also stretch experimental investigation to the limits of feasibility, such as the behaviour of polymers. He already recognised the potential of Monte-Carlo computer simulation as a means of tackling this type of problem in the early '70s, and was instrumental in establishing this method as a valid scientific approach.

The methods developed by Professor Binder to assess the statistical accuracy of simulation data and the effects of finite system size, as well as the systematic non-perturbative analysis of fluctuations, now comprise an essential part of the theoretical physicists' toolbox. In this respect, Kurt Binder must be regarded as a pioneer of the 'third' pillar of physics alongside theory and experiment.

Professor Binder (57) received his Ph.D. in Wien, his habilitation degree at the Technical University of Munich, before taking up a post as Professor at the University of Saarbruecken. For six years, he was head of the Institute for Solid State Research at the Research Center Juelich, prior to taking his present post at the University of Mainz in 1983.

## 1999 - Giovanni Ciccotti

Giovanni Ciccotti has made pioneering contributions to molecular dynamics: among other methods, we cite the non-equilibrium subtraction technique to study transport phenomena, the method of holonomic constraints to deal with rigid molecular models in cartesian coordinates, routinely used world-wide and recently extended to study rare events with applications to chemical reactions in liquids. Besides these methodological contributions, Giovanni Ciccotti has applied molecular dynamics to a very broad range of physical and chemical and, recently, biological problems. He highly deserves recognition by the computational science community for his deep and clear thinking. He has played a key role of leadership through his timely summer schools and books and has helped shaping the outlook and work of a whole generation of scientists in the field of computer simulation.

Berni Alder added the following comment at the Prize ceremony, during the 30th anniversary conference :

"I am profoundly touched to have a prize named after me and extremely pleased to be able to present it to such an outstanding contributor to the field. As is natural, we have in fact at times been vigourous rivals. I have found Giovanni always a worthy sparring partner, intellectually totally honest, if somewhat reluctant to admit the limitations of his approach. One instance of this is the subtraction method to calculate transport coefficients as mentionned in the citation. We have developed an alternative method which is somewhat time-consuming to evaluate but stable at long times. Giovanni's approach is fast but not practical at long times because the subtraction becomes exponentially large at long times. Such intellectual sparring has led to a deep respect on my part to Giovanni and I am glad to say a delightful friendship over many years. I distinguish between two kinds of people working in this field. There are originators and consumers of algorithms. The best of these are those who consume their own algorithms to crack major problems. Giovanni is one of those and example of that is the constraint algorithm he developed to deal with more realistic models of molecules - polymers not spheres. The measure of his success is that it lead to an entire industry of consumers. "