Computational resources


1 Master node with 8 cores

5 Compute nodes with 8 cores per node Intel Xeon Processor E5620 4C 2.4Ghz 12MB Cache 1066 Mhz 80W

8 Compute nodes with 16 cores per node Intel Sandy Bridge Processor 2X8 core, 2.6 Ghz on infiniband interconnect


1 Master node and 15 Compute nodes with 16 cores per node 2 Nos of Intel Xeon E5-2640 V3 Processor (8C/16T, 2.6Ghz) with infiniband interconnect

Thermal conductivity of thermoelectric material β-Cu2Se: Implications on phonon thermal transport

Thermal transport properties associated with the thermal structure evolution of β-Cu2Se are studied using density functional theory (DFT) and molecular dynamics (MD) simulations. Thermal conductivity of β-Cu2Se is calculated over a temperature range of 400–1000 K using reverse non-equilibrium molecular dynamics simulations. The thermal conductivity found through MD simulations decreases monotonically with increasing temperature, which is in line with the reported experimental data and our calculated DFT data. The average phonon mean free path evaluated using the kinetic theory, found to be within the range of 1.0–1.5 Å, decreases with increasing temperature. Furthermore, we have investigated the temperature-dependent heat transport phenomena using phonon density of states, calculated using MD simulations. The phonon modes are found to shift towards the low frequency numbers with increasing temperature, indicating lower heat carrying capacity of the material and in agreement with the computed thermal conductivity.

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Potential Information


Monte Carlo Codes NVT-EOS
Linux: fortran 90 based: nvttar

Molecular Insight Simulation Tool (MIST)
MIST is a general purpose classical simulation package


d-SEAMS is a collection of analysis tools for molecular simulations. We have developed a holistic set of packages in a novel framework for molecular dynamics simulation analysis. Our framework, works with the best practices of the scientific community and the software engineering industry. Our team has over ten years of development experience and uses the best aspects of functional programming with modular ease of extensibility. It has been implemented as a High Performance Cluster enabled engine in C++, with extensions via the Lua scripting interface. The code sheds light on the structures from simulation trajectories, in terms of their topology and it has been tailored for the analysis of nucleating systems. The framework is meant to be interfaced to a large variety of external tools and software, including R and other libraries. It is also the first and at-present only scientific analysis tool to use reproducible builds via nix. d-SEAMS is the first and only engine which is able to classify ice at all scales, from confinement to bulk, and uses cryptographic hashes for static reproducible dependency graphs.

Experimental resources

भू परीक्षक (Bhu Parikshak)

Bhu Parikshak is a portable, handheld soil testing device developed in our lab that is capable of measuring the quantity of macro and micro nutrients present in the soil. This device is based on ion selective electrode technology and can be operated using android mobile via in- built Bluetooth module. Design of the device is very elegant and the ion selective electrode used in there is easily replaceable. It is designed keeping in mind the requirement of end users which we expect to be a farmer and thus it is very easy to use. To obtain the nutrient data user just have to dip the transparent bottom section of the device in solution made by dissolving the soil in water. An android application has also been developed to make tap the full potential of the device. The other features of the device include recommendation of fertilizer on the basis of nutrients present in the soil, farm size and crop, keeping the record of soil profile of the field, storing the crop and fertilizer data to optimize the recommendation on the basis of available fertilizers, low powered device and can be powered with mobile using an OTG cable.

Crop and Fertilizer Data

OAKTON pH meter

KRUSS K9 Tensiometer

Agilent UV-Vis Spectro Photometer

OCA35 Gonimeter

designed by: Yogi