scholarly journals Nuclear quantum effects on autoionization of water isotopologs studied by ab initio path integral molecular dynamics

2021 ◽  
Vol 154 (8) ◽  
pp. 084117
Author(s):  
Bo Thomsen ◽  
Motoyuki Shiga
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Path Integral ◽  
Quantum Effects ◽  
Nuclear Quantum Effects

The effect of molecular dynamics sampling on the calculated observable gas-phase structures

2016 ◽  
Vol 18 (27) ◽  
pp. 18237-18245 ◽  
Author(s):  
Denis S. Tikhonov ◽  
Arseniy A. Otlyotov ◽  
Vladimir V. Rybkin
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Gas Phase ◽  
Sampling Methods ◽  
Quantum Effects ◽  
Phase Structures ◽  
Nuclear Quantum Effects

We evaluate the performance of various ab initio molecular dynamics sampling methods for the calculation of observable gas-phase structures and probe the nuclear quantum effects.

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

2015 ◽  
Vol 17 (29) ◽  
pp. 19673-19674 ◽  
Author(s):  
Thomas Spura ◽  
Hossam Elgabarty ◽  
Thomas D. Kühne
Keyword(s):  
Molecular Dynamics ◽  
Path Integral ◽  
Quantum Effects ◽  
Chem Phys ◽  
Water Dimer ◽  
Coupled Cluster ◽  
Cluster Path ◽  
Nuclear Quantum Effects ◽  
Phys Chem Chem Phys

Correction for “On-the-fly” coupled cluster path-integral molecular dynamics: impact of nuclear quantum effects on the protonated water dimer` by Thomas Spura et al., Phys. Chem. Chem. Phys., 2015, 17, 14355–14359.

scholarly journals Resonance-assisted stabilisation of hydrogen bonds probed by NMR spectroscopy and path integral molecular dynamics

2015 ◽  
Vol 51 (73) ◽  
pp. 13986-13989 ◽  
Author(s):  
M. Dračínský ◽  
L. Čechová ◽  
P. Hodgkinson ◽  
E. Procházková ◽  
Z. Janeba
Keyword(s):  
Molecular Dynamics ◽  
Nmr Spectroscopy ◽  
Hydrogen Bonds ◽  
Path Integral ◽  
Quantum Effects ◽  
Intramolecular Hydrogen Bonds ◽  
Intramolecular Hydrogen ◽  
Nuclear Quantum Effects

Nuclear quantum effects are shown to be important for resonance stabilisation of intramolecular hydrogen bonds.

scholarly journals Classical Ab Initio Molecular Dynamics Run at an Elevated Temperature is Not a Good Model for the Nuclear Quantum Effects in Water at Ambient Temperature

2021 ◽  
Author(s):  
Chenghan Li ◽  
Francesco Paesani ◽  
Gregory A. Voth
Keyword(s):  
Molecular Dynamics ◽  
Elevated Temperature ◽  
Ambient Temperature ◽  
Ab Initio ◽  
Density Functional ◽  
Quantum Effects ◽  
Ab Initio Molecular Dynamics ◽  
Higher Temperature ◽  
Three Body ◽  
Nuclear Quantum Effects

It is a common practice in ab initio molecular dynamics (AIMD) simulations of water to use an elevated temperature to overcome the over-structuring and slow diffusion predicted by most current density functional theory (DFT) models. The simulation results obtained in this distinct thermodynamic ensemble are then compared with experimental data at ambient temperature based on the rationale that a higher temperature effectively recovers nuclear quantum effects (NQEs) that are missing in the classical AIMD simulations. In this work, we systematically examine the foundation of this assumption for several DFT models as well as for the many-body MB-pol model. We find for the cases studied that a higher temperature does not correctly mimic NQEs at room temperature, which is especially manifest in significantly different three-body correlations as well as dynamics. In many of these cases, the effects of NQEs are exactly the opposite of the effects of carrying out the simulations at an elevated temperature.

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