Efficient free-energy calculations by the simulation of nonequilibrium processes

  • Authors:
  • Maurice de Koning;Wei Cai;Alex Antonelli;Sidney Yip

  • Affiliations:
  • -;-;-;-

  • Venue:
  • Computing in Science and Engineering
  • Year:
  • 2000

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Abstract

Along with the impressive progress of computer technology over the past three decades, computational physics has evolved into a dynamic discipline that plays an important role in many different fields. Its contribution has been particularly profound in the areas of condensed-matter physics, chemistry, and materials science, where most problems involve complex many-body systems. In the overwhelming majority of cases it is impossible to obtain analytical solutions to these problems, and numerical techniques are generally the only realistic option.