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Theoretical and Computational Chemistry and Materials Science Lab

The Theoretical and Computational Chemistry and Materials Science (TCCMS) Lab of TPCI provides the required computing power to develop and apply advanced modelling methodologies to improve understanding of the physical processes in molecules, nanostructures and materials from a fundamental point of view with the intent of predicting in silico their structure and properties. This power is complemented through access to computing facilities external to NHRF, such as the High-Performance Computing (HPC) facility of the QCN center through established collaborations with local research teams.

The laboratory has a long history (from the late 70s) and has computer systems which are constantly updated so that it can contact high level research to an internationally competitive level.

Our computing facility is housed in a dedicated air-conditioned server room of the NHRF building with Gigabit ethernet connection. At present, the laboratory has an array of different rack-mounted computing units added at different times with 260 cores and 12 TB storage in total.

The Grid architecture comprises clusters of:

  • 2x Dual Intel(R) Xeon(R) CPU E5-2670 v3, 64GB RAM (total 48 cores)
  • 4x Dual Intel(R) Xeon(R) CPU E5-2680 v4, 64-168GB RAM (total 92 cores)
  • 2x Intel Xeon Gold 6132, 64GB RAM (total 56 cores)
  • 2x AMD OPTERON 8384, 128GB RAM (total 64 cores)

All computer nodes run under Linux operating system.

Additionally, the infrastructure includes 6 PC/workstations with Intel i7-4790 cpu and 16 GB memory, 4 PC/workstations with Intel i5-7500 cpu and 8 GB memory and 2 PC/workstations with Intel i5-7800 cpu and 32 GB memory and has a total storage space of 11 TB.

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The workstations are available to the Researchers and their team members to access the computing clusters and perform scientific calculations and they are exclusively dedicated to computational research projects.

The users of the lab have access to some of the latest versions of computational chemistry software packages, either commercial or open source, with parallel processing. By using this infrastructure, accurate calculations of structure, properties, spectroscopy and dynamics are performed in atomic and molecular systems, two-dimensional and three-dimensional periodic materials, as well as aggregates of similar functional building blocks of amorphous and crystalline materials. A variety of additional software packages are also available for the interpretation and the visualization of the outcomes from the computations.

These include:

Scientific Calculations

Commercial: Gaussian 16 rev B.01, Turbomole ver. 7.3, Molpro, VASP ver. 5.4.
Non-commercial: ORCA ver. 4.2.1, Quantum Espresso ver. 6.4, XTB ver. 6.2, DFTB+ ver. 20.1, RASPA, GAMESS-US, MOPAC2016.


Commercial: GaussView 6, Origin.
Non-commercial: Avogadro, VMD, Molden, iRASPA, Mercury, XcrysDen, VESTA.




┬ę National Hellenic Research Foundation (NHRF), 48 Vassileos Constantinou Ave., 11635 Athens, Greece, Tel. +302107273700, Fax. +302107246618