More project information

 

General issues          Current workunits          Bughunting

Current workunits:  Stacking effects      

With these calculations we want to gain insight into the different stacking effects for unsaturated and saturated systems.

Names are made up the following way: *_nm/nd/dm/dd/ad/adb/agd_hexadeca/anthracene.*






Current workunits:  Isomerisation reactions      

With our research into isomerisation reactions, we hope to find out more about the so-called fixed node error. This error is the main limitation of the QMC method.

The names of the workunits are made up the following way:
one/two/three_e(duct)/p(roduct)NUMBER_isomerexp

Current WUs   Older WUs   Older WUs I   Older WUs II    
Older WUs III   Older WUs IV   Older WUs V   




Copyright © 2012 M. Korth / AK Grimme
 
 

Summary:

Reactions between molecules are important for virtually all parts of our lives. The structure and reactivity of molecules can be predicted by Quantum Chemistry, but the solution of the vastly complex equations of Quantum Theory often requires huge amounts of computing power. In our project we want to aquire the necessary computing time to further develop the very promising Quantum Monte Carlo (QMC) method for general use in Quantum Chemistry.

How to join us:

1. Download the client-software
2. Install the client-software
3. Donate computing time

Find out more here.