Calculations of fragments and fragment-pairs can be parallelized.

After the convergence, fragment-pair calculation is carried out over all combinations of two fragments in order to improve the result.

This is executed until the total electro-static potential is converged.

The main part is a self-consistent loop of SCF calculations of fragments under the electro-static potential made by other fragments.

The flow of FMO calculation can be represented in this figure.

Pair ・・・ Total Energy Schematic flow of FMO Fragment Molecular Orbital Method (2) Initialize Fragment Fragment Fragment ・・・ Converge? Frag.

This algorithm has been implemented in ABINIT-MP (),GAMESS (),etc.

After improvements with respect to pairs of fragments, the total energy is obtained. SCF calculation of each fragment is performed under the ES potential made by other fragments.

The target is divided into fragments with one or two residues.

Kitaura in AIST, Japan,is known as an approximate method of all electron calculation for large molecules.

Open-framework for Multi-physics Simulations.

One-sided-communication implementation for HPC.

Multi-scale design of FMO with a skeleton and MO-API.Scientific Studies on Coupled Simulations.The paper also gives the short overview and the results of already conducted auctions in Europe which can be used as the guidelines in preparing spectrum auction in Croatia.Multi-physics ExtensionofOpenFMO Framework Toshiya Takami, J.

Careful choice of auction parameters is of a fundamental value and this paper provides the most important parameters which should be specified before auction starts. In this paper, current situation in Croatia on allocation and assignment of most interesting parts of the spectrum for the operators, as well as current regulatory framework are presented. This makes it simple for decision on the winners, but on the other hand, the operators do not have a guarantee that they will actually win the certain part of the spectrum and at what price. Also, the criterion is very clear - maximum benefit for the governments. Spectrum auction makes the assignment procedure transparent and economically efficient. It hasn't been performed in Croatia so far. Radiofrequency spectrum public auctions have been carried out during last years throughout the Europe.

Hdt physics extension workshop