Laboratoire de Chimie et Physique Quantiques - UMR5626

Evidence for strong non-local correlation effects in iridates : Sr2IrO4 and Ba2IrO4

Cyril Martins, LCPQ (Toulouse)

Séminaire LCPQ
Salle 20 RdC
Jeudi 4 Décembre 2014, 14h-15h
The observed physical properties of iridium-based oxides â€“ or iridates â€“ are the consequences of a subtle interplay of the spin-orbit (...)

Computational modeling of non-adiabatic chemistry at the conical intersection seam in polyatomic molecules

David Mendive-Tapia, CEISAM (Nantes)

Séminaire LCPQ
Salle 20 RdC
Mercredi 3 Décembre 2014, 14h30-15h30
Non-adiabatic chemistry is a term employed to describe reactions in which two or more coupled potential energy surfaces are (...)

Fracture of polycrystalline graphene simulated with an accurate interatomic potential

Antonio Gamboa, Université Bordeaux 1 (Pessac)

Séminaire LCPQ
Salle de séminaire IRSAMC
Jeudi 20 Novembre 2014, 14h-15h
While graphene is expected to be the material of choice in many electronic devices, the only technique able to provide (...)

Range-separated density-functional theory for molecular excitation energies

Elisa Rebolini, University of Oslo (Oslo, Norvège)

Séminaire LCPQ
Salle de séminaire IRSAMC
Jeudi 6 Novembre 2014, 14h-15h
Linear-response time-dependent density-functional theory (TDDFT) [1] is nowadays one of the most wisely used method to (...)

Titre non communiqué

Cyril Martins, LCPQ (Toulouse)

Séminaire LCPQ
Salle 20 RdC
Jeudi 16 Octobre 2014, 14h-15h

Diabatic strategies for photochemical quantum dynamics

Benjamin Lasorne, Institut Charles Gerhardt (Montpellier)

Séminaire LCPQ
Salle de séminaire IRSAMC
Jeudi 2 Octobre 2014, 14h-15h
Quantum dynamics simulations applied to ultrafast photoinduced processes often require an adiabatic-to-diabatic (...)

Electronic structure methods for large molecules and novel applications in nanoscience

Krishnan Raghavachari, Indiana University (Bloomington, USA)

Séminaire LCPQ
Salle de séminaire IRSAMC
Mercredi 24 Septembre 2014, 14h30-15h30
The development of accurate and broadly applicable models for large molecules continues to be a major challenge (...)

Dressed TD-DFT

Mark Casida, Université Joseph Fourier (Grenoble)

Séminaire LCPQ
Salle de séminaire IRSAMC
Jeudi 31 Juillet, 14h30 - 15h30

The topology of fullerenes

Peter Schwerdtfeger, Massey University (Auckland, Nouvelle-Zélande)

Séminaire LCPQ
Salle de séminaire IRSAMC, 14h â€“ 15h
Fullerenes are 3-connected cubic planar graphs consisting of pentagons and hexagons only. There has been great progress over the last two (...)

The chemistry and physics responsible for NEXAFS in heavy metal systems

Paul Bagus, University of North Texas (Denton, USA)

Séminaire LCPQ
Salle de séminaire IRSAMC
Rigorous theoretical studies of the electronic structure are presented that describe several near edge X-ray absorption fine structure, NEXAFS, edges in (...)