One may find here some preprints of my papers, general descriptions of my current and past projects as
well as various additional informations. By definition this page is going to be under construction all the time - sorry for problems while viewing it.
 

1. Quantum Chemistry - small molecules

70 years old Quantum Chemistry has reached high degree of sophistication and
impressive predictive capabilities. Due to 'black box' quantum chemistry packages,
one can routinely describe the structure of chemical compounds, reaction paths and spectra etc.
Nevertheless, despite the parallel progress in computer technology, further formal development
of methods and increasing of effectiveness of the computer algorithms of Quantum Chemistry is highly desired. We shall always be pushed to attack larger and larger systems with growing accuracy ...

        1. Superdirect Configuration Interaction Method

The Superdirect Configuration Interaction (Sup-CI) method, proposed independently
by Bendazzolli  and in a more general form by Duch  uses Perturbation Theory to built effective short linear expansion of the electronic wave function (see compact presentation). This idea has been previously used with great success in various diagonalization algorithms for instance. The Sup-CI method in third order is a matter of the first part of my Ph. D. thesis
Reference: W. Duch and J. Meller; On multireference superdirect configuration interaction in third
                      order, International Journal of Quantum Chemistry, 50 1994

        2. Size-consistent modifications of the Configuration Interaction Method
 
The 'dressing' of the set of linear equations of the Configuration Interaction (CI) method,
which allows to incorporate non-linear terms of the  Coupled Cluster (CC) method,
has been used in the first implementations of the Coupled Electron Pair Approximation method.
Recently, it has been rediscovered and generalized by J.P. Malrieu and his collaborators,  giving
theoretical and practical bridge between CI and CC methods. It appeared to be a generator of
a series of efficient algorithms of the Coupled Cluster type, formulated in terms of Configuration Interaction method. Some preprints (see also my Ph. D. thesis ):

    J. Meller, J. L. Heully and J. P. Malrieu; Size-consistent self consistent combination of
      selected CI and perturbation theory, Chemical Physics Letters, 218 1994

   J. Meller, J. P. Malrieu and J. L. Heully; Multireference size-consistent self consistent CI
      method: a few applications to ground and excited states, Chemical Physics Letters 244, 440
      (1995)
   J. Meller, J.P. Malrieu and R. Caballol; State-specific Coupled Cluster type dressing of
      Multireference Singles and Doubles Configuration Interaction matrix, Journal of Chemical
      Physics, 104, 4068 (1996)
 
 
 

2. Computational Biology - large bio-molecules

Proteins are chains of aminoacids linked by the petide bond. They play fundamental role in all biological
systems. A summary of my first encounters with proteins you may find below.  more ...