The goal of Computational Materials Science is to report on results that provide new insights into, or significantly expand our understanding of, the properties of materials or phenomena associated with their design, synthesis, processing, characterization, and utilization. All aspects of modern materials modeling are of interest, including quantum chemical methods, density functional theory (DFT), semi-empirical and classical approaches, statistical mechanics, atomic-scale simulations, mesoscale modeling, and phase-field techniques.
The journal no longer considers papers that focus on topics that overlap with mechanics of materials. In addition, in the case of papers reporting on DFT calculations of materials, we welcome papers reporting DFT calculations of the properties of new and novel compounds, high throughput DFT computations, DFT calculations combined with experiment or other computational methods, ab-initio computations of the temperature or composition dependence of materials properties, and advances in DFT techniques. However, we no longer consider papers whose sole purpose is the computation of ground state properties, including elastic constants, density of states, and so forth, of a limited number of compounds. Reports of advances in technical methodologies, and the application of computational materials science to guide, interpret, inspire, or otherwise enhance related experimental materials research are of significant interest. Contributions on all types of materials systems will be considered in the form of articles and perspectives. Significant results of special importance that warrant rapid publication may be submitted in the form of letters, which will be featured in a separate section of the journal. Invited and contributed reviews of focused topics will also be featured.

Editorial board


  • Susan Sinnott
    Materials Science and Engineering, Pennsylvania State University, 111 Research Unit A, University Park, Pennsylvania, 16801, USA

Associate Editors

  • Feliciano Giustino
    University of Oxford, Oxford, UK
  • Jeffrey Hoyt
    Santa Fe, New Mexico, USA
  • Yanming Ma
    Jilin University, Changchun, China
  • Douglas Soares Galvao
    Universidade Estadual de Campinas (UNICAMP), Campinas, SP, Brazil
  • Frédéric Soisson
    CEA Saclay, France

Editorial Board

  • Neil Allan
    University of the West of England (UWE), Bristol, UK
  • Anna Balazs
    University of Pittsburgh, Pittsburgh, Pennsylvania, USA
  • Gerard Barkema
    Universiteit Leiden, Leiden, Netherlands
  • Olga Barrera
    University of Oxford, Oxford, England, UK
  • Markus Buehler
    Massachusetts Institute of Technology, Cambridge, Massachusetts, USA
  • Shi-You Chen
    East China Normal University, Shanghai, China
  • KJ Cho
    University of Texas at Dallas, Richardson, Texas, USA
  • Stefano Curtarolo
    Duke University, Durham, North Carolina, USA
  • Wenhui Duan
    Tsinghua University, Beijing, China
  • Chu-Chun Fu
    CEA Saclay, France
  • Julian Gale
    Curtin University of Technology, Perth, Western Australia, Australia
  • Charles-André Gandin
    MINES ParisTech, Paris, France
  • Benny Gerber
    Hebrew University of Jerusalem, Jerusalem, Israel
  • Olle G. Heinonen
    Argonne National Laboratory, Lemont, Illinois, USA
  • Tilmann Hickel
    Max Planck Institut (MPI) für Eisenforschung, Düsseldorf, Germany
  • Elizabeth Holm
    Carnegie Mellon University, Pittsburgh, Pennsylvania, USA
  • Douglas Irving
    North Carolina State University, Raleigh, North Carolina, USA
  • Hideaki Kasai
    Osaka City University, Japan
  • Michael Klein
    Temple University, Philadelphia, Pennsylvania, USA
  • Dmitry Kopelevich
    University of Florida, Gainesville, Florida, USA
  • Ashlie Martini
    University of California at Merced, Merced, California, USA
  • Steve Parker
    University of Bath, Claverton Down, Bath, England, UK
  • Shyue Ping Ong
    University of California at San Diego (UCSD), La Jolla, California, USA
  • Giovanni Pizzi
    École Polytechnique Fédérale de Lausanne (EPFL), Lausanne, Switzerland
  • Timon Rabczuk
    Bauhaus-Universität Weimar, Weimar, Germany
  • Franz Roters
    Max Planck Institut (MPI) für Eisenforschung, Düsseldorf, Germany
  • Siqi Shi
    Shanghai University, Shanghai, China
  • Douglas Spearot
    University of Florida, Gainesville, Florida, USA
  • David Srolovitz
    Penn State University, Philadelphia, Pennsylvania, USA
  • Katsuyo Thornton
    University of Michigan, Ann Arbor, Michigan, USA
  • Blas Pedro Uberuaga
    Los Alamos National Laboratory, Los Alamos, New Mexico, USA
  • Axel van de Walle
    Brown University, Providence, Rhode Island, USA
  • Su-Huai Wei
    Beijing Computational Science Research Center, Beijing, China
  • Aihui Zhou
    Chinese Academy of Sciences, Beijing, China