- Biological Applications
Organizer: Lyudmila Slipchenko, lslipchenko at gmail.com
Invited speakers: Qiang Cui, Jan Halborg Jensen, Alexander Nemukhin, Oleg Prezhdo, Edina Rosta
- Can we See the Forest for the Trees? - Interpretation Models in
Organizer: Peter Gill, peter.gill at anu.edu.au
Axel Becke, Gernot Frenking, Andreas Savin, Jesus Ugalde, Weitao Yang
Amazing advances in computer hardware and quantum chemistry software have allowed researchers to generate large volumes of numbers in small amounts of time. However, this is a dangerous situation. Speakers in this Session will respond to Coulson's famous plea: "Give me insight, not numbers!".
- Electron Correlation - In Memoriam Isaiah Shavitt
Organizer: Mihály Kállay, kallay at mail.bme.hu
Rod Bartlett, Poul Jorgensen, Debashis Mukherjee, Frank Neese, Christian Ochsenfeld, Piotr Piecuch, John F. Stanton, Peter Szalay, Hans-Joachim Werner
This session covers many relevant topics in the field of ab initio electron correlation theory such as reduced scaling and local correlation methods, explicitly correlated approaches, multi-reference coupled-cluster models, algorithmic developments, and applications. The session is dedicated to the memory of Isaiah Shavitt who made groundbreaking contributions to the development of many important concepts in electron correlation theory.
- London Dispersion Forces in Electronic Structure Theory
Organizer: János Ángyán, janos.angyan at univ-lorraine.fr
Invited speakers: Grzegorz Chalasinski, John Dobson, Georg Jansen, Alexander Tkatchenko
- Fragment Approach and Electron Localization in Quantum Chemistry
Organizer: Shuhua Li, shuhua at nju.edu.cn
Shridhar Gadre, So Hirata, Hiromi Nakai, Martin Schütz, Hermann Stoll
- Fundamental Problems in Quantum Chemistry
Organizer: Cleanthes A Nicolaides, caan at eie.gr
Erkki Brandas, Nimrod Moiseyev, Ivana Paidarova, Armin Scrinzi, Moshe Shapiro
This session collects lectures addressing concepts, formalism, computational methodology and applications concerning unstable states, continuous spectra, time-dependent states, and other fundamental problems, covering also topics related to new issues of phenomenology and interpretation.
- Molecular Dynamics - from quantum dynamics to mesoscale dynamics
Organizer: Kersti Hermansson, kersti.hermansson at kemi.uu.se
Bernd Ensing, Nikos Doltsinis, Kai Nordlund, Gunnar Nyman, Marco Masia, Eckhard Spohr
This session aims to show how molecular dynamics simulations can be used to describe processes in different time regimes. Quantum dynamics, classical dynamics (fast and slow processes), rare events and mesoscale dynamics all belong in this session, as do combinations of methods and multi-scale modelling. Another interesting topic will be analytical force-fields versus ab initio-MD techniques. The invited speakers will discuss a range of applications: proton dynamics, excited state dynamics, dynamics in liquids, dynamics in soft materials (bio and inorganic), hard materials interacting with radiation...
- Relativistic Effects in Molecules
Organizer: Jürgen Gauss, gauss at uni-mainz.de
Lan Cheng, Dieter Cremer, Werner Kutzelnigg, Wenjian Liu, Pekka Pyykko, Trond Saue, Stella Stopkowicz
- Solid State Chemistry
Organizer: Miklos Kertesz, kertesz at georgetown.edu
Invited speakers: Claudia Draxl, Jean-François Halet, Nicola Marzari, Sumit Mazumdar, Kazunari Yoshizawa
This session emphasizes connections between molecular and solid state computations. Can one area benefit from developments in the other? Are solids not just large molecules with different boundary conditions for quantum calculations? Can one extract from molecular calculations critical parameters to be used for accurate modeling of solids?
- Uncertainty Quantification in Chemical Kinetics and Thermodynamics
Organizer: Tamás Turányi, turanyi at chem.elte.hu
Michael Frenklach, Markus Kraft, Branko Ruscic, David Sheen, Hai Wang, Judit Zádor
Many parameters of chemical kinetic and thermodynamic models are determined by theoretical methods, which should calculate also their uncertainty. These parameters can be improved by fitting to experimental data, which provides a posteriori characterization of the uncertainty of the parameters. The session is devoted to the discussion of the various methods used for the a priory and a posteriory quantification of the uncertainty.
Each thematic session will involve invited and contributed talks. Invitations are sent out by the Session Organizers. Abstracts of contributed talks can be sent via the Abstract Submission page.