"On-the-fly" coupled cluster path-integral molecular dynamics: impact of nuclear quantum effects on the protonated water dimer. 2015

Thomas Spura, and Hossam Elgabarty, and Thomas D Kühne
Department of Chemistry, University of Paderborn, Warburger Str. 100, D-33098 Paderborn, Germany. tdkuehne@mail.upb.de.

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 (1)H magnetic shielding tensor are discussed in detail.

UI MeSH Term Description Entries

Related Publications

Thomas Spura, and Hossam Elgabarty, and Thomas D Kühne
February 2021, The Journal of chemical physics,
Thomas Spura, and Hossam Elgabarty, and Thomas D Kühne
February 2014, Chemistry (Weinheim an der Bergstrasse, Germany),
Thomas Spura, and Hossam Elgabarty, and Thomas D Kühne
March 2016, The Journal of chemical physics,
Thomas Spura, and Hossam Elgabarty, and Thomas D Kühne
October 2008, The Journal of chemical physics,
Thomas Spura, and Hossam Elgabarty, and Thomas D Kühne
November 2010, The Journal of chemical physics,
Thomas Spura, and Hossam Elgabarty, and Thomas D Kühne
March 2018, The Journal of chemical physics,
Thomas Spura, and Hossam Elgabarty, and Thomas D Kühne
February 2016, Chemical science,
Thomas Spura, and Hossam Elgabarty, and Thomas D Kühne
March 2016, Journal of chemical theory and computation,
Thomas Spura, and Hossam Elgabarty, and Thomas D Kühne
February 2021, Journal of chemical theory and computation,
Thomas Spura, and Hossam Elgabarty, and Thomas D Kühne
June 2020, The journal of physical chemistry. B,
Copied contents to your clipboard!