In 1953, Metropolis et al. published the first computer simulation of a condensed-matter system (“Equation of State Calculations by Fast Computing Machines” [J. Chem. Phys. 21, 1087–1092, 1953]). The Metropolis paper introduced and applied the concept of importance sampling, a radical improvement of the random-sampling scheme that had been proposed a few years earlier by Von Neumann and Ulam. Both methods make use of random numbers and share the name Monte-Carlo schemes. However, only the method of Metropolis et al. could be used to perform simulations of condensed matter systems.
Since 1953, a wide variety of algorithms based on the Monte Carlo method have been developed and applied to study models ranging from classical particles to proteins and biological interfaces and to quantum matter and field theory. Monte Carlo methods have been developed to provide enhanced sampling and explore rare events, extended to model dynamical processes, and employed to solve quantum problems related to electronic structure and nuclear quantum effects.
Today, the Monte Carlo method is widely used for classical, quantum, and dynamical simulations. This special issue celebrates the 70th anniversary of the seminal publication of Metropolis et al. in The Journal of Chemical Physics by demonstrating the vitality of the Monte Carlo method in contemporary research.
Topics covered include, but are not limited to:
- Classical Monte Carlo simulations
- Quantum Monte Carlo
- Nuclear quantum effects
- Classical Monte Carlo simulation software
- Quantum Monte Carlo software
- Kinetic and dynamic Monte Carlo
- Rare event sampling
- New applications of the Monte Carlo technique
- Fundamentals of Monte Carlo/Markov chain methods: Mathematics and Statistics
Edward Maginn, University of Notre Dame
Ilja Siepmann, University of Minnesota
Julian Tirado-Rives, Yale University
Daan Frenkel, University of Cambridge
Claudia Filippi, University of Twente
Kristen Fichthorn, Penn State University
Yuko Okamoto, Nagoya University
Werner Krauth, École Normale Supérieure
Carlos Vega, University Complutense of Madrid
John Straub, Boston University
Francesco Sciortino, Universita’ di Roma La Sapienza
David Manolopoulos, University of Oxford
Michele Ceriotti, EPFL, Institute of Materials
Angelos Michaelides, University of Cambridge
Please note that papers will be published as normal when they are ready in a regular issue of the journal and will populate on a virtual collection page within a few days of publication. Inclusion in the collection will not cause delay in publication.
How to Submit:
- Please submit through the online submission system.
- Under manuscript type → select Article or Communication, as appropriate
- Under manuscript information → Manuscript classification → select Special Topic: “Monte Carlo methods, 70 years after Metropolis et al. (1953)”