6533b7d5fe1ef96bd1263bb3
RESEARCH PRODUCT
Correction: “On-the-fly” coupled cluster path-integral molecular dynamics: impact of nuclear quantum effects on the protonated water dimer
Hossam ElgabartyThomas D. KühneThomas D. KühneThomas Spurasubject
Water dimerElectronic correlationChemistryAb initioGeneral Physics and AstronomyElectronic structureMolecular physicsMolecular dynamicsCoupled clusterQuantum mechanicsPath integral molecular dynamicsPhysical and Theoretical ChemistryAtomic physicsQuantum tunnellingdescription
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.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2015-01-01 | Physical Chemistry Chemical Physics |