CECAM - Workshop details

Quantum mechanical simulation of the vibrational properties of crystalline solids, and interpretation of modes. The case of garnets and related minerals.
Roberto Dovesi, L. Valenzano, F. Pascale, Y. Noel, C. M. Zicovich-Wilson
An embedded cluster scheme for calculating defects and defect processes in wide-band-gap materials
Peter Sushko, Alexander Shluger
Strongly correlated electrons treated by quantum chemical methods
Peter Fulde
Case studies of systems with strong electron correlation effects
Kenneth Jordan
Towards an exact treatment of exchange and correlation in materials
Karsten Reuter
Local correlation methods for periodic systems
Martin Schuetz
Non-local exact exchange: range separation, hybridization and local variants
Gustavo Scuseria
Electron correlation via path-counting: from molecules to metals
Ali Alavi
Explicitly correlated ab initio methods for metals
Beate Paulus
Recent progress in the Fragment Molecular Orbital method
Yuji Mochizuki
Accurate energetics of transition structures and intermediates by hybrid MP2:DFT and DFT+Disp calculations
Joachim Sauer
Strongly correlated electrons treated by quantum chemical methods
Peter Fulde
Embedded cluster calculations on excited local states of lanthanide and actinide ions in solids
Luis Seijo
Embedded configuration interaction theory for solids: Application to strongly correlated adsorbates on metal surfaces
Patrick Huang
Electronic structure of insulating oxides and their surfaces: Are hybrid DFT functionals the right solution
Gianfranco Pacchioni
Accurate energetics of ground and excited states of molecules on surfaces
Thorsten Kluener
Using symmetry in the framework of the incremental scheme: Applications to molecular and periodic systems
Joachim Friedrich
Cluster-based ab initio treatments of electron correlation in solids
Fred Manby
Wavefunction based methods for excited states in solids: Correlation-induced corrections to the band structure of ionic oxides
Liviu Hozoi
Quantum-mechanical embedding based on system partitioning: some ideas
Lev Kantorovich
Hartree Fock, MP2 and AC-FDT using the PAW method
Georg Kresse
Ab initio post-HF estimates of vibrational frequencies in crystalline systems
Cesare Pisani
On the embedding potential method in the condensed-matter electronic-structure theory
Igor Abarenkov
An embedded cluster scheme for calculating defects and defect processes in wide-band-gap materials
Peter Sushko
Exact exchange for ab initio molecular dynamics in the Quickstep code
Joost VandeVondele

Accurate energetics of condensed matter with quantum chemistry