Laboratoire de Chimie et Physique Quantiques - UMR5626

Development and Applications of Monte Carlo Configuration Interaction

Martin Paterson, Heriot-Watt University (Edimbourg, Ecosse)

Salle 20 RdC, Jeudi 20 Décembre, 10h - 11h
While Full Configuration Interaction (FCI) is numerically exact it is computationally too demanding for all but the smallest of systems. Monte Carlo (...)

First principle simulation of the EPR g-values in actinide complexes

Julie Jung, Los Alamos National Laboratory (USA)

Salle de séminaire IRSAMC (3ème étage du bât. 3R1), Mardi 13 Novembre, 11h - 12h
Being able to selectively extract the minor actinides from spent nuclear fuel is a critical step toward better (...)

Influence of covalent effects on magnetic properties of actinide complexes

Frédéric Gendron, Institut des Sciences Chimiques de Rennes

Salle de séminaire IRSAMC, Jeudi 13 Septembre, 14h - 15h
For a long period of time, the Seaborg concept has driven our knowledge of the nature of the chemical bond in actinide complexes. The (...)

The âˆ†NO method : A hybrid approach to the correlation problem

Joshua Hollett, University of Winnipeg (Canada)

Salle de séminaire IRSAMC , Mardi 11 Septembre, 11h - 12h
Recently, we introduced an approach to modelling electronic structure that treats the static and dynamic components of electron (...)

DFT methods to explore the electronic and optical properties of gold-organic nano-objects

Arnaud Fihey, Institut des Sciences Chimiques de Rennes

Salle 20 RdC, Jeudi 5 Juillet, 14h - 15h
Nanoclusters of noble metals stand as original structures, halfway between the molecular and the solid world. Their highly symmetric geometry that (...)

Manipulating molecules with mirrors : multi-scale molecular dynamics simulations of polaritonic chemistry

Gerrit Groenhof, Nanoscience Center (University of Jyväskylä, Finlande)

Salle de séminaire IRSAMC, Lundi 25 Juin, 14h - 15h
When photoactive molecules interact strongly with confined light modes inside an optical cavity, new hybrid light-matter states can form, the (...)

Towards High-Throughput Computational Design

Andrew J. Morris, School of Metallurgy and Materials (Birmingham, UK)

Salle de séminaire IRSAMC, Jeudi 14 Juin, 14h - 15h
"Trial and error" still plays a large part in the discovery of new materials. From the initial idea, the material must be synthesised before (...)

The use of Cholesky decomposition in electronic structure calculations

Alfredo SÃ¡nchez, Instituto de Ciencia Molecular (Valence, Espagne)

Salle de séminaire IRSAMC, Jeudi 31 Mai, 14h - 15h
We will do a brief review on how to take advantage of Cholesky decomposition to reduce the scaling of electronic structure calculations. Once (...)

Dynamic and Static Modeling at Interfaces and Nanostructures

Rémi Petuya (University of Liverpool, UK)

Salle de séminaire IRSAMC, Jeudi 5 Avril, 14h - 15h
This seminar will be focused on some of the research performed during my PhD at the University of Bordeaux (France) and my postdoc at the (...)

Nanoparticle Beam Deposition : From the Atomic Structure and Dynamics of Size-Selected Clusters to the Creation of Heterogeneous Catalysts

Richard E. Palmer, Nanomaterials Lab (Swansea University, UK)

Salle de séminaire IRSAMC, Mardi 20 Mars, 15h30 - 16h30
Size-selected nanoparticles (atomic clusters) represent a new class of model systems for catalysis research. However very rarely have their (...)