Andreas Grüneis (Max Planck Institute for Solid State Research)
Towards Efficient Coupled Cluster Theories for Solids
2016/6/15 (Wed) 13:30 - 14:30 S514
Quantum chemical wavefunction based methods like coupled cluster theories allow for very accurate solutions to the many-electron Schroedinger equation of real materials. The main advantage of wavefunction based methods is their ability to obtain systematically improvable approximations to the exact many-electron correlation energy, albeit at a relatively large computational cost. This presentation will overview recent progress in applying coupled cluster methods to solids and techniques to reduce their computational cost such as explicit correlation methods and efficient one-electron basis sets. The discussed applications include the study of structural solid-solid phase transitions, defect formation energies and molecular adsorption on surfaces.