Display options
Cite
Kreis K, Tuckerman ME, Donadio D, et al. From Classical to Quantum and Back: A Hamiltonian Scheme for Adaptive Multiresolution Classical/Path-Integral Simulations. J Chem Theory Comput. 2016;12(7):3030-9doi: 10.1021/acs.jctc.6b00242.
Kreis, K., Tuckerman, M. E., Donadio, D., Kremer, K., & Potestio, R. (2016). From Classical to Quantum and Back: A Hamiltonian Scheme for Adaptive Multiresolution Classical/Path-Integral Simulations. Journal of chemical theory and computation, 12(7), 3030-9. https://doi.org/10.1021/acs.jctc.6b00242
Kreis, Karsten, et al. "From Classical to Quantum and Back: A Hamiltonian Scheme for Adaptive Multiresolution Classical/Path-Integral Simulations." Journal of chemical theory and computation vol. 12,7 (2016): 3030-9. doi: https://doi.org/10.1021/acs.jctc.6b00242
Kreis K, Tuckerman ME, Donadio D, Kremer K, Potestio R. From Classical to Quantum and Back: A Hamiltonian Scheme for Adaptive Multiresolution Classical/Path-Integral Simulations. J Chem Theory Comput. 2016 Jul 12;12(7):3030-9. doi: 10.1021/acs.jctc.6b00242. Epub 2016 Jun 08. PMID: 27214610.
Copy Download .nbib Format: NLM
Share it on

J Chem Theory Comput. 2016 Jul 12;12(7):3030-9. doi: 10.1021/acs.jctc.6b00242. Epub 2016 Jun 08.

From Classical to Quantum and Back: A Hamiltonian Scheme for Adaptive Multiresolution Classical/Path-Integral Simulations.

Journal of chemical theory and computation

Karsten Kreis, Mark E Tuckerman, Davide Donadio, Kurt Kremer, Raffaello Potestio

Affiliations

  1. Max Planck Institute for Polymer Research , Ackermannweg 10, 55128 Mainz, Germany.
  2. Graduate School Materials Science in Mainz, Johannes Gutenberg University Mainz , Staudinger Weg 9, 55128 Mainz, Germany.
  3. Department of Chemistry, New York University (NYU) , New York, New York 10003, United States.
  4. Courant Institute of Mathematical Sciences, NYU , New York, New York 10012, United States.
  5. NYU-East China Normal University Center for Computational Chemistry at NYU Shanghai , Shanghai 200062, China.
  6. Department of Chemistry, University of California at Davis , One Shields Avenue, Davis, California 95616, United States.

PMID: 27214610 DOI: 10.1021/acs.jctc.6b00242

Abstract

Quantum delocalization of atomic nuclei affects the physical properties of many hydrogen-rich liquids and biological systems even at room temperature. In computer simulations, quantum nuclei can be modeled via the path-integral formulation of quantum statistical mechanics, which implies a substantial increase in computational overhead. By restricting the quantum description to a small spatial region, this cost can be significantly reduced. Herein, we derive a bottom-up, rigorous, Hamiltonian-based scheme that allows molecules to change from quantum to classical and vice versa on the fly as they diffuse through the system, both reducing overhead and making quantum grand-canonical simulations possible. The method is validated via simulations of low-temperature parahydrogen. Our adaptive resolution approach paves the way to efficient quantum simulations of biomolecules, membranes, and interfaces.

Publication Types