Adiabatic motion and statistical mechanics via mass-zero constrained dynamics-Reference-Cited by-同舟云学术

Adiabatic motion and statistical mechanics via mass-zero constrained dynamics

Published:2020 Issue:19 Volume:22 Page:10775-10785
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Bonella Sara¹²³⁴⁵^ORCID,Coretti Alessandro¹²³⁴⁵^ORCID,Vuilleumier Rodolphe⁶⁷⁸⁹¹⁰^ORCID,Ciccotti Giovanni¹¹¹²¹³¹⁴¹⁵^ORCID

Affiliation:

1. Centre Européen de Calcul Atomique et Moléculaire (CECAM)

2. École Polytechnique Fédérale de Lausanne

3. Batochime

4. 1015 Lausanne

5. Switzerland

6. PASTEUR, Département de chimie, École normale supérieure

7. PSL University

8. Sorbonne Université

9. CNRS

10. 75005 Paris

11. Institute for Applied Computing “Mauro Picone” (IAC)

12. CNR Via dei Taurini 19

13. 00185 Rome

14. Italy

15. Università di Roma La Sapienza

Abstract

A symplectic, time-reversible algorithm for adiabatically separated systems that exactly samples the Born–Oppenheimer probability distribution is presented and its numerical efficiency is demonstrated on an orbital-free DFT simulation of solid Na.

Funder

Horizon 2020 Framework Programme

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2020/CP/D0CP00163E

Reference54 articles.

1. Communication: Constrained molecular dynamics for polarizable models

2. Interionic potentials from ab initio molecular dynamics: The alkaline earth oxides CaO, SrO, and BaO

3. Dynamic simulation of pressure-driven phase transformations in crystalline Al2O3

4. A polarizable model for water using distributed charge sites

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