Valence Bond Tutorial Course - 2017

Organizers: Avital Shurki, Jerusalem, and Zhenhua Chen, Xiamen

An international hands-on workshop on the Valence Bond method
3rd edition of the series following the Paris (2012) and Xiamen (2015) workshops

September 4-7, 2017 in Aachen, Germany

The tutorial course takes place following the conference The Chemical Bonds at the 21st Century - 2017, a satellite meeting to the WATOC 2017 in Munich.

Valence Bond (VB) theory has undeniable predictive power, which is enhanced by the direct connection it provides to chemists’ language and concepts, such as Lewis structures, resonance, and arrow-pushing notation. VB theory, therefore, is not merely merely useful for quantifying chemical phenomena, but provides a framework for advanced chemical concepts that continues to lead to new insights into electronic structure and chemical reactivity.

During the three-days tutorials, we aim to give the participants a solid understanding of the foundations of modern VB theory, and teach them how to use the XMVB program, one of the most efficient current ab initio Valence Bond programs, for application on chemical problems. The tutorials will thus include plenary lectures on Valence Bond theory, methods, and related models, and "hands-on" computational sessions on the XMVB program.

A new enhanced version of the XMVB program (XMVB 3.0) will be released for this tutorials, that will be again significantly improved in terms of computational efficiency compared to the current version. Computational chemistry has experienced a rapid growth in recent years. However, despite the “chemical bond” concept being a paramount cornerstone in chemistry, many of the research works have been devoted to the pure computations with little insight related to the chemist’s conceptual models.

Registration

For registration please go to the registration page.

Only a limited number of places in the computer lab is available. Registration will be closed when the limit is reached.

Workshop schedule

The workshop program is available as pdf file

The schedule is as follows (click on name to get the slides of the talk):

  Sep 4th  Sep 5th Sep 6th Sep 7th
  9:00-10:30   Lecture 2  Lecture 4  Hands-on Labs
David Cooper Wei Wu
10:30-11:00   coffee break  
11:00-12:30   Lecture 3  Talk 1 
Philippe Hiberty Benoît Braïda
Talk 2
Peifeng Su 
12:30-14:00   Lunch    
14:00-14:30   Tutorial Lecture (Zhenhua Chen) Tutorial Lecture* (Zhenhua Chen /Avital Shurki) Hands-on Labs
14:30-18:00   Hands-on Labs Hands-on Labs
19:30-21:00 Lecture 1  
Sason Shaik
 

*Several short Tutorial lectures will be given along the various Hands on sessions – depending on the progress and requirement.

List of Tutors

  • Benoît Braïda
  • Zhenhua Chen
  • Junjing Gu
  • Avital Shurki
  • Peifeng Su
  • Fuming Ying
  • Chen Zhou