Jürg Hutter

most citedLiquid Water through Density-Functional Molecular Dynamics: Plane-Wave vs Atomic-Orbital Basis Sets

32 citations · 34 across the 2 of their papers we have counts for

collaborators

2 papers

physics.chem-ph2016★ 32 cited

Liquid Water through Density-Functional Molecular Dynamics: Plane-Wave vs Atomic-Orbital Basis Sets

Giacomo Miceli, Jürg Hutter, Alfredo Pasquarello

We determine and compare structural, dynamical, and electronic properties of liquid water at near ambient conditions through density-functional molecular dynamics simulations, when…

physics.chem-ph2014★ 2 cited

Thermal effects on CH $_{3}$ NH $_{3}$ PbI $_{3}$ perovskite from ab-initio molecular dynamics simulations

Marcelo A. Carignano, Ali Kachmar, Jürg Hutter

We present a molecular dynamics simulation study of CH $_{3}$ NH $_{3}$ PbI $_{3}$ based on forces calculated from density functional theory. The simulation were performed on model systems ha…

Liquid Water through Density-Functional Molecular Dynamics: Plane-Wave vs Atomic-Orbital Basis Sets

Thermal effects on CH3​NH3​PbI3​ perovskite from ab-initio molecular dynamics simulations

Thermal effects on CH $_{3}$ NH $_{3}$ PbI $_{3}$ perovskite from ab-initio molecular dynamics simulations