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
N1 - Funding Information:
The authors acknowledge computational support from INFM and CINECA.
Copyright:
Copyright 2008 Elsevier B.V., All rights reserved.
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.
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U2 - 10.1016/j.cplett.2006.06.063
DO - 10.1016/j.cplett.2006.06.063
M3 - Article
AN - SCOPUS:33746339558
VL - 427
SP - 230
EP - 235
JO - Chemical Physics Letters
JF - Chemical Physics Letters
SN - 0009-2614
IS - 1-3
ER -