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Issue 22, 2015
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“On-the-fly” coupled cluster path-integral molecular dynamics: impact of nuclear quantum effects on the protonated water dimer

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Abstract

We present an accelerated ab initio path-integral molecular dynamics technique, where the interatomic forces are calculated “on-the-fly” by accurate coupled cluster electronic structure calculations. In this way not only dynamic electron correlation, but also the harmonic and anharmonic zero-point energy, as well as tunneling effects are explicitly taken into account. This method thus allows for very precise finite temperature quantum molecular dynamics simulations. The predictive power of this novel approach is illustrated on the example of the protonated water dimer, where the impact of nuclear quantum effects on its structure and the 1H magnetic shielding tensor are discussed in detail.

Graphical abstract: “On-the-fly” coupled cluster path-integral molecular dynamics: impact of nuclear quantum effects on the protonated water dimer

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Article information


Submitted
10 Nov 2014
Accepted
28 Jan 2015
First published
30 Jan 2015

This article is Open Access

Phys. Chem. Chem. Phys., 2015,17, 14355-14359
Article type
Paper
Author version available

“On-the-fly” coupled cluster path-integral molecular dynamics: impact of nuclear quantum effects on the protonated water dimer

T. Spura, H. Elgabarty and T. D. Kühne, Phys. Chem. Chem. Phys., 2015, 17, 14355
DOI: 10.1039/C4CP05192K

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