Implementation and Validation of Constrained Density Functional Theory Forces in the CP2K Package
Christian S. Ahart, Kevin M. Rosso, Jochen Blumberger
Abstract
. We find good agreement with previous plane-wave CDFT results for the same systems, but at a significantly lower computational cost, and we discuss the general reliability of condensed phase CDFT calculations.
Topics & Concepts
Density functional theoryGaussianElectronWork (physics)Phase (matter)Electron transferConstraint (computer-aided design)Quantum tunnellingMolecular dynamicsStatistical physicsPlane (geometry)PhysicsComputer scienceChemistryMaterials scienceComputational chemistryQuantum mechanicsPhysical chemistryMathematicsGeometryAdvanced Chemical Physics StudiesHigh-pressure geophysics and materialsElectronic and Structural Properties of Oxides