6533b7d5fe1ef96bd1263f5e
RESEARCH PRODUCT
Nuclear quantum effects in liquid water from path-integral simulations using anab initioforce-matching approach
Scott HabershonThomas SpuraThomas D. KühneChristopher Johnsubject
Chemical Physics (physics.chem-ph)PhysicsStatistical Mechanics (cond-mat.stat-mech)Liquid waterBiophysicsAb initioFOS: Physical sciencesComputational Physics (physics.comp-ph)Condensed Matter - Soft Condensed MatterCondensed Matter PhysicsMolecular dynamicsForce matchingPhysics - Chemical PhysicsQuantum mechanicsDispersion (optics)Path integral formulationWater modelSoft Condensed Matter (cond-mat.soft)Density functional theoryPhysical and Theoretical ChemistryPhysics - Computational PhysicsMolecular BiologyCondensed Matter - Statistical Mechanicsdescription
We have applied path integral simulations, in combination with new ab initio based water potentials, to investigate nuclear quantum effects in liquid water. Because direct ab initio path integral simulations are computationally expensive, a flexible water model is parameterized by force-matching to density functional theory-based molecular dynamics simulations. The resulting effective potentials provide an inexpensive replacement for direct ab inito molecular dynamics simulations and allow efficient simulation of nuclear quantum effects. Static and dynamic properties of liquid water at ambient conditions are presented and the role of nuclear quantum effects, exchange-correlation functionals and dispersion corrections are discussed in regards to reproducing the experimental properties of liquid water.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2014-02-05 | Molecular Physics |