---
_id: '9677'
abstract:
- lang: eng
  text: Progress in the atomic-scale modeling of matter over the past decade has been
    tremendous. This progress has been brought about by improvements in methods for
    evaluating interatomic forces that work by either solving the electronic structure
    problem explicitly, or by computing accurate approximations of the solution and
    by the development of techniques that use the Born–Oppenheimer (BO) forces to
    move the atoms on the BO potential energy surface. As a consequence of these developments
    it is now possible to identify stable or metastable states, to sample configurations
    consistent with the appropriate thermodynamic ensemble, and to estimate the kinetics
    of reactions and phase transitions. All too often, however, progress is slowed
    down by the bottleneck associated with implementing new optimization algorithms
    and/or sampling techniques into the many existing electronic-structure and empirical-potential
    codes. To address this problem, we are thus releasing a new version of the i-PI
    software. This piece of software is an easily extensible framework for implementing
    advanced atomistic simulation techniques using interatomic potentials and forces
    calculated by an external driver code. While the original version of the code
    (Ceriotti et al., 2014) was developed with a focus on path integral molecular
    dynamics techniques, this second release of i-PI not only includes several new
    advanced path integral methods, but also offers other classes of algorithms. In
    other words, i-PI is moving towards becoming a universal force engine that is
    both modular and tightly coupled to the driver codes that evaluate the potential
    energy surface and its derivatives.
article_processing_charge: No
article_type: original
arxiv: 1
author:
- first_name: Venkat
  full_name: Kapil, Venkat
  last_name: Kapil
- first_name: Mariana
  full_name: Rossi, Mariana
  last_name: Rossi
- first_name: Ondrej
  full_name: Marsalek, Ondrej
  last_name: Marsalek
- first_name: Riccardo
  full_name: Petraglia, Riccardo
  last_name: Petraglia
- first_name: Yair
  full_name: Litman, Yair
  last_name: Litman
- first_name: Thomas
  full_name: Spura, Thomas
  last_name: Spura
- first_name: Bingqing
  full_name: Cheng, Bingqing
  id: cbe3cda4-d82c-11eb-8dc7-8ff94289fcc9
  last_name: Cheng
  orcid: 0000-0002-3584-9632
- first_name: Alice
  full_name: Cuzzocrea, Alice
  last_name: Cuzzocrea
- first_name: Robert H.
  full_name: Meißner, Robert H.
  last_name: Meißner
- first_name: David M.
  full_name: Wilkins, David M.
  last_name: Wilkins
- first_name: Benjamin A.
  full_name: Helfrecht, Benjamin A.
  last_name: Helfrecht
- first_name: Przemysław
  full_name: Juda, Przemysław
  last_name: Juda
- first_name: Sébastien P.
  full_name: Bienvenue, Sébastien P.
  last_name: Bienvenue
- first_name: Wei
  full_name: Fang, Wei
  last_name: Fang
- first_name: Jan
  full_name: Kessler, Jan
  last_name: Kessler
- first_name: Igor
  full_name: Poltavsky, Igor
  last_name: Poltavsky
- first_name: Steven
  full_name: Vandenbrande, Steven
  last_name: Vandenbrande
- first_name: Jelle
  full_name: Wieme, Jelle
  last_name: Wieme
- first_name: Clemence
  full_name: Corminboeuf, Clemence
  last_name: Corminboeuf
- first_name: Thomas D.
  full_name: Kühne, Thomas D.
  last_name: Kühne
- first_name: David E.
  full_name: Manolopoulos, David E.
  last_name: Manolopoulos
- first_name: Thomas E.
  full_name: Markland, Thomas E.
  last_name: Markland
- first_name: Jeremy O.
  full_name: Richardson, Jeremy O.
  last_name: Richardson
- first_name: Alexandre
  full_name: Tkatchenko, Alexandre
  last_name: Tkatchenko
- first_name: Gareth A.
  full_name: Tribello, Gareth A.
  last_name: Tribello
- first_name: Veronique
  full_name: Van Speybroeck, Veronique
  last_name: Van Speybroeck
- first_name: Michele
  full_name: Ceriotti, Michele
  last_name: Ceriotti
citation:
  ama: 'Kapil V, Rossi M, Marsalek O, et al. i-PI 2.0: A universal force engine for
    advanced molecular simulations. <i>Computer Physics Communications</i>. 2019;236:214-223.
    doi:<a href="https://doi.org/10.1016/j.cpc.2018.09.020">10.1016/j.cpc.2018.09.020</a>'
  apa: 'Kapil, V., Rossi, M., Marsalek, O., Petraglia, R., Litman, Y., Spura, T.,
    … Ceriotti, M. (2019). i-PI 2.0: A universal force engine for advanced molecular
    simulations. <i>Computer Physics Communications</i>. Elsevier. <a href="https://doi.org/10.1016/j.cpc.2018.09.020">https://doi.org/10.1016/j.cpc.2018.09.020</a>'
  chicago: 'Kapil, Venkat, Mariana Rossi, Ondrej Marsalek, Riccardo Petraglia, Yair
    Litman, Thomas Spura, Bingqing Cheng, et al. “I-PI 2.0: A Universal Force Engine
    for Advanced Molecular Simulations.” <i>Computer Physics Communications</i>. Elsevier,
    2019. <a href="https://doi.org/10.1016/j.cpc.2018.09.020">https://doi.org/10.1016/j.cpc.2018.09.020</a>.'
  ieee: 'V. Kapil <i>et al.</i>, “i-PI 2.0: A universal force engine for advanced
    molecular simulations,” <i>Computer Physics Communications</i>, vol. 236. Elsevier,
    pp. 214–223, 2019.'
  ista: 'Kapil V, Rossi M, Marsalek O, Petraglia R, Litman Y, Spura T, Cheng B, Cuzzocrea
    A, Meißner RH, Wilkins DM, Helfrecht BA, Juda P, Bienvenue SP, Fang W, Kessler
    J, Poltavsky I, Vandenbrande S, Wieme J, Corminboeuf C, Kühne TD, Manolopoulos
    DE, Markland TE, Richardson JO, Tkatchenko A, Tribello GA, Van Speybroeck V, Ceriotti
    M. 2019. i-PI 2.0: A universal force engine for advanced molecular simulations.
    Computer Physics Communications. 236, 214–223.'
  mla: 'Kapil, Venkat, et al. “I-PI 2.0: A Universal Force Engine for Advanced Molecular
    Simulations.” <i>Computer Physics Communications</i>, vol. 236, Elsevier, 2019,
    pp. 214–23, doi:<a href="https://doi.org/10.1016/j.cpc.2018.09.020">10.1016/j.cpc.2018.09.020</a>.'
  short: V. Kapil, M. Rossi, O. Marsalek, R. Petraglia, Y. Litman, T. Spura, B. Cheng,
    A. Cuzzocrea, R.H. Meißner, D.M. Wilkins, B.A. Helfrecht, P. Juda, S.P. Bienvenue,
    W. Fang, J. Kessler, I. Poltavsky, S. Vandenbrande, J. Wieme, C. Corminboeuf,
    T.D. Kühne, D.E. Manolopoulos, T.E. Markland, J.O. Richardson, A. Tkatchenko,
    G.A. Tribello, V. Van Speybroeck, M. Ceriotti, Computer Physics Communications
    236 (2019) 214–223.
date_created: 2021-07-16T08:53:01Z
date_published: 2019-03-01T00:00:00Z
date_updated: 2021-08-09T12:37:16Z
day: '01'
doi: 10.1016/j.cpc.2018.09.020
extern: '1'
external_id:
  arxiv:
  - '1808.03824'
intvolume: '       236'
language:
- iso: eng
main_file_link:
- open_access: '1'
  url: https://arxiv.org/abs/1808.03824
month: '03'
oa: 1
oa_version: Preprint
page: 214-223
publication: Computer Physics Communications
publication_identifier:
  issn:
  - 0010-4655
publication_status: published
publisher: Elsevier
quality_controlled: '1'
scopus_import: '1'
status: public
title: 'i-PI 2.0: A universal force engine for advanced molecular simulations'
type: journal_article
user_id: 6785fbc1-c503-11eb-8a32-93094b40e1cf
volume: 236
year: '2019'
...