Teoretical Chemistry and Energy Materials (TC & CDEM)

About the group

Our group conduct research in four major areas: Global Optimization, Crsytal structure Prediction, Energy & Environmental Sciences and Theoretical Chemistry. In global optimization, we develop heuristic methods like genetic algorithm and apply them to interesting chemical or physical problems. The crystal structure prediction is one of these problems and for this purpose we developed a new method named as CrystAl Structure Prediction via Simulated Annealing (CASPESA). This method has already been applied to reveal the structures of many Energy Materials like metal borohydrides and metal ammines. In addition, we also employ periodic DFT computations to design new materials. The materials we interested are hydrogen storage, CO2 capture and heterogeneous catalysis. In Theoretical chemistry area, the computation of intermolecular interaction using high-accurate techniques is one of the most active research subject of ours. By the help of these computations, we also develop force fields especially for biologically related systems like DNA. Furthermore, we extensively apply computational modelling and molecular dynamics simulation techniques to solve some chemical or physical problems such as drug delivery.

 

TC & CDEM Members

Adem Tekin
Samet Demir
Yusuf Kışlak
Armağan Karatosun
Mehmet Çankaya
Deniz Karataş
Sencer Büyükyeğen

TC & CDEM Laboratory

 Our fundamental computing resources are the computing cluster named MARS (http://ybhl.be.itu.edu.tr/) located in the Informatics institute and several other rack servers (details given below) provided by TUBITAK projects.

Machine

DELL R715

DELL R815

DELL R730

Total node number

2

1

1

CPU properties

2x 16 Core

4x 16 Core

2x 14 Core

CPU

Opteron 6380
@ 2.50 GHz

Opteron 6380
@ 2.50 GHz

Xeon E5-2697 v3
@ 2.60 GHz

Total core number

64

64

28

Memory

64 GB,
DDR3,
1600 MHz,

128 GB,
DDR3,
1600 MHz,

64 GB,
RDIMM,

 

The following software can be run on these systems;

Turbomole
Molpro
Gaussian
Quantum Espresso
Dacapo
GPAW
Materials Studio
LAMPPS

Contact
Istanbul Technical University
Informatics Institute

Computational Science & Engineering
Maslak, Sariyer 34469 Istanbul

 

Phone: +90 212 285 69 52
E.Mail: adem.tekin@be.itu.edu.tr