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MP2- and RPA-Based Ab Initio Molecular Dynamics and Monte Carlo Sampling

  • Jürg Hutter
  • Jan Wilhelm
  • Vladimir V. Rybkin
  • Mauro Del Ben
  • Joost VandeVondele
Living reference work entry

Abstract

Nonlocal correlation methods based on wave function theory are developed for application to condensed matter systems. These methods include MP2 and direct-RPA theory as well as double-hybrid functionals. Analytic gradients and stress tensors for MP2 theory in the gamma point approximation have been developed. Sampling complex systems at ambient temperature, for example, liquid water, becomes possible with efficient algorithms for massively parallel computers. Results show a qualitative improvement over standard local density functionals as well as hybrid functionals.

Notes

Acknowledgements

This research was partly supported by NCCR MARVEL, funded by the Swiss National Science Foundation. We acknowledge that the results of this research have been achieved using the PRACE Research Infrastructure resource Hermit based in Germany at Stuttgart (HLRS). Additional calculations were enabled by the Swiss National Supercomputer Centre (CSCS).

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Copyright information

© This is a U.S. Government work and not under copyright protection in the US; foreign copyright protection may apply 2018

Authors and Affiliations

  • Jürg Hutter
    • 1
  • Jan Wilhelm
    • 1
  • Vladimir V. Rybkin
    • 1
  • Mauro Del Ben
    • 2
  • Joost VandeVondele
    • 3
  1. 1.Institut für ChemieUniversität ZurichZurichSwitzerland
  2. 2.Computational Research DivisionLawrence Berkeley National LaboratoryBerkeleyUSA
  3. 3.Scientific Software & Libraries unitCSCS, ETH ZürichZürichSwitzerland

Section editors and affiliations

  • Roberto Car
    • 1
  • Biswajit Santra
    • 2
  1. 1.Department of ChemistryPrinceton UniversityPrincetonUSA
  2. 2.Princeton UniversityPrincetonUSA

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