The Coupled Electron-Ion Monte Carlo Method

  • C. Pierleoni
  • D.M. Ceperley
Part of the Lecture Notes in Physics book series (LNP, volume 703)


Twenty years ago Car and Parrinello introduced an efficient method to perform Molecular Dynamics simulation for classical nuclei with forces computed on the “fly” by a Density Functional Theory (DFT) based electronic calculation [1]. Because the method allowed study of the statistical mechanics of classical nuclei with many-body electronic interactions, it opened the way for the use of simulation methods for realistic systems with an accuracy well beyond the limits of available effective force fields. In the last twenty years, the number of applications of the Car-Parrinello ab-initio molecular dynamics has ranged from simple covalent bonded solids, to high pressure physics, material science and biological systems. There have also been extensions of the original algorithm to simulate systems at constant temperature and constant pressure [2], finite temperature effects for the electrons [3], and quantum nuclei [4].


Trial Function Twist Angle Random Phase Approximation Nodal Surface Quantum Monte Carlo 
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Copyright information

© Springer 2006

Authors and Affiliations

  • C. Pierleoni
    • 1
  • D.M. Ceperley
    • 2
  1. 1.Department of PhysicsUniversity of L’Aquila, Polo di CoppitoItaly
  2. 2.Department of Physics and NCSAUniversity of Illinois at Urbana-ChampaignUrbanaU.S.A.

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