Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
Georg Kresse, J. Furthmüller
Topics & Concepts
Ab initioHamiltonian (control theory)Basis setPlane waveStatistical physicsAb initio quantum chemistry methodsDensity functional theoryElectronic structurePhononDegrees of freedom (physics and chemistry)TetrahedronQuantum mechanicsPhysicsChemistryMathematicsMoleculeMathematical optimizationCrystallographyAdvanced Chemical Physics StudiesSpectroscopy and Quantum Chemical StudiesAdvanced Physical and Chemical Molecular Interactions