"On-the-fly" coupled cluster path-integral molecular dynamics: Impact of nuclear quantum effects on the protonated water dimer

Spura T, Elgabarty H, Kühne TD (2015)

Publication Type: Journal article

Publication year: 2015

Journal

Physical Chemistry Chemical Physics Royal Society of Chemistry

Book Volume: 17

Pages Range: 14355-14359

Journal Issue: 22

DOI: 10.1039/c4cp05192k

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.

Involved external institutions

Universität Paderborn DE Germany (DE) Johannes Gutenberg-Universität Mainz (JGU) DE Germany (DE)

How to cite

APA:

Spura, T., Elgabarty, H., & Kühne, T.D. (2015). "On-the-fly" coupled cluster path-integral molecular dynamics: Impact of nuclear quantum effects on the protonated water dimer. Physical Chemistry Chemical Physics, 17(22), 14355-14359. https://doi.org/10.1039/c4cp05192k

MLA:

Spura, Thomas, Hossam Elgabarty, and Thomas D. Kühne. ""On-the-fly" coupled cluster path-integral molecular dynamics: Impact of nuclear quantum effects on the protonated water dimer." Physical Chemistry Chemical Physics 17.22 (2015): 14355-14359.

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