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Scientific program and scope

Participants are expected to arrive on Sunday evening June 9 2013. The conference begins at 9am on Monday June 10 and ends on Wednesday afternoon June 12 at 4pm. A few rooms have been reserved for participants who want to spend the weekend at Strand Hotel Fevik, for instance after the conference "Molecular Quantum Mechanics 2013".

 

The full program can be found here.

 

The scientific program consists of 11 session covering 10 different scientific with a total of 39 speakers. In addition, there will be a poster session on Monday evening June 10. A conference banquet will be organized in the evening of Tuesday June 11 and is included in the registration fee.

 

Scientific topics

  1. Theoretical foundation of density-functional theory
  2. Linear-scaling methodology
  3. Multireference coupled-cluster theory  
  4. Accurate calculations  
  5. Molecular response properties  
  6. Relativistic effects
  7. Novel electronic structure methods  
  8. Multiscale models for complex systems  
  9. Direct dynamics  
  10. Computational studies of chemical problems

 

Scientific scope and motivation

The 10 scientific topics featured at the conference cover some of the most important research directions in quantum chemistry today and will thus ensure that the conference provides an up-to-date account of most of the major current research directions in theoretical molecular quantum chemistry, with a bias towards topics that are of particular interest to prof. Helgaker.

The impressive accuracy that is achievable by density-functional at a reasonable computational (Topic 10) has been one of the main driving forces for the increased use of computational chemistry. This has at the same time lead to the identification of challenges of contemporary exchange–correlation functionals used in quantum chemistry, instigating a renewed interest for understanding the problem of electron correlation and how this can be accurately modeled using simple exchange–correlation functionals (Topic 1).  

The need for getting a clear understanding of electron correlation effects is also one motivation for developing methods that can give an accurate account of these chemically important effects using for instance F12 methods (Topic 4). These developments are often based on extending highly efficient correlated methods to non-conventional bonding situations, such as the development of multireference coupled-cluster methods (Topic 3), or completely new approaches for addressing the correlation problem (Topic 7).  

Even though density functional theory, compared to correlation ab initio methods, shows a very favorable scaling with respect to system size, it is also amendable to further improvements towards very large systems using linear-scaling methodology. However, challenges remain in this domain and will be addressed at the conference (Topic 2). An alternative approach for describing large systems is by using focused models such as polarizable embedding methodology (Topic 8).  

Although an important goal of computational chemistry is to provided detailed mechanistic insight into chemical reactions, there is also an increasing use of such methods for adding value to spectroscopic observations, allowing us both to understand the origins of spectral signals, but also allowing us to rationalize more of the experimental data, aiding for instance in structural characterization of molecules (Topic 5).  

The improved computational speed has also made compounds with heavy elements within computational reach. For such compounds, relativistic effects are substantial and cannot be ignored, and there is still a need for computationally efficient methods that accurately account for relativistic effects (Topic 6).  

Finally, the improved efficiency of computational chemistry methods is also fueling developments that seek to break one fundamental barrier in our understanding of chemical systems, namely the barrier of going from static models to also include the dynamical processes occurring in a real chemical system in a fully ab initio manner (Topic 9).  

Published Jan. 8, 2013 10:34 AM - Last modified May 28, 2013 5:38 PM