A novel parametrization scheme for classical and quantum mechanical simulations of large, floppy molecular systems

Andrea Miani, Paolo Carloni, Simone Raugei

Research output: Contribution to journal › Article

Abstract

We present an algorithm aimed at efficiently representing analytical full dimensional ab initio potential energy surfaces for floppy molecular systems. By introducing a new set of coordinates, we can define large amplitude displacements in one or more dimensions. Then, we use a general representation of the full dimensional potential energy surface based on a Taylor-like series expansion. Classical and quantum mechanical Path Integral Monte Carlo simulations on proton transfer in malonaldehyde and strong hydrogen bond in picolinic acid N-oxide establish the accuracy of our analytical representation and of our interpolating schemes.

Original languageEnglish
Pages (from-to)230-235
Number of pages6
JournalChemical Physics Letters
Volume427
Issue number1-3
DOIs
Publication statusPublished - Aug 18 2006

Fingerprint

Potential energy surfaces
potential energy
Proton transfer
Taylor series
Malondialdehyde
series expansion
Oxides
Hydrogen bonds
simulation
hydrogen bonds
acids
protons
oxides
Monte Carlo simulation
picolinic acid

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Spectroscopy
  • Atomic and Molecular Physics, and Optics
  • Surfaces and Interfaces
  • Condensed Matter Physics

Cite this

A novel parametrization scheme for classical and quantum mechanical simulations of large, floppy molecular systems. / Miani, Andrea; Carloni, Paolo; Raugei, Simone.

In: Chemical Physics Letters, Vol. 427, No. 1-3, 18.08.2006, p. 230-235.

Research output: Contribution to journal › Article

Miani, A, Carloni, P & Raugei, S 2006, 'A novel parametrization scheme for classical and quantum mechanical simulations of large, floppy molecular systems', Chemical Physics Letters, vol. 427, no. 1-3, pp. 230-235. https://doi.org/10.1016/j.cplett.2006.06.063
Miani A, Carloni P, Raugei S. A novel parametrization scheme for classical and quantum mechanical simulations of large, floppy molecular systems. Chemical Physics Letters. 2006 Aug 18;427(1-3):230-235. https://doi.org/10.1016/j.cplett.2006.06.063
Miani, Andrea ; Carloni, Paolo ; Raugei, Simone. / A novel parametrization scheme for classical and quantum mechanical simulations of large, floppy molecular systems. In: Chemical Physics Letters. 2006 ; Vol. 427, No. 1-3. pp. 230-235.
@article{6c9651d7f0b74dfc8a394dae42b8b841,
title = "A novel parametrization scheme for classical and quantum mechanical simulations of large, floppy molecular systems",
abstract = "We present an algorithm aimed at efficiently representing analytical full dimensional ab initio potential energy surfaces for floppy molecular systems. By introducing a new set of coordinates, we can define large amplitude displacements in one or more dimensions. Then, we use a general representation of the full dimensional potential energy surface based on a Taylor-like series expansion. Classical and quantum mechanical Path Integral Monte Carlo simulations on proton transfer in malonaldehyde and strong hydrogen bond in picolinic acid N-oxide establish the accuracy of our analytical representation and of our interpolating schemes.",
author = "Andrea Miani and Paolo Carloni and Simone Raugei",
year = "2006",
month = "8",
day = "18",
doi = "10.1016/j.cplett.2006.06.063",
language = "English",
volume = "427",
pages = "230--235",
journal = "Chemical Physics Letters",
issn = "0009-2614",
publisher = "Elsevier",
number = "1-3",

}

TY - JOUR

T1 - A novel parametrization scheme for classical and quantum mechanical simulations of large, floppy molecular systems

AU - Miani, Andrea

AU - Carloni, Paolo

AU - Raugei, Simone

PY - 2006/8/18

Y1 - 2006/8/18

N2 - We present an algorithm aimed at efficiently representing analytical full dimensional ab initio potential energy surfaces for floppy molecular systems. By introducing a new set of coordinates, we can define large amplitude displacements in one or more dimensions. Then, we use a general representation of the full dimensional potential energy surface based on a Taylor-like series expansion. Classical and quantum mechanical Path Integral Monte Carlo simulations on proton transfer in malonaldehyde and strong hydrogen bond in picolinic acid N-oxide establish the accuracy of our analytical representation and of our interpolating schemes.

AB - We present an algorithm aimed at efficiently representing analytical full dimensional ab initio potential energy surfaces for floppy molecular systems. By introducing a new set of coordinates, we can define large amplitude displacements in one or more dimensions. Then, we use a general representation of the full dimensional potential energy surface based on a Taylor-like series expansion. Classical and quantum mechanical Path Integral Monte Carlo simulations on proton transfer in malonaldehyde and strong hydrogen bond in picolinic acid N-oxide establish the accuracy of our analytical representation and of our interpolating schemes.

UR - http://www.scopus.com/inward/record.url?scp=33746339558&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=33746339558&partnerID=8YFLogxK

U2 - 10.1016/j.cplett.2006.06.063

DO - 10.1016/j.cplett.2006.06.063

M3 - Article

VL - 427

SP - 230

EP - 235

JO - Chemical Physics Letters

JF - Chemical Physics Letters

SN - 0009-2614

IS - 1-3

ER -

Access to Document