Our expert team specializes in custom-built high performance computing nodes for DFT/molecular dynamic calculations based on your needs.
Our expert team specialize in building custom-made systems tailored to your specific needs for Density Functional Theory (DFT) calculations and Ab-initio simulations. Our expertise spans a range of software tools and computational resources to ensure you have the best setup for your research and development projects.
Our Capabilities Include:
Software Expertise:
– Quantum ESPRESSO: Customized installation and configuration for various computational needs.
– Gromacs: Setup and optimization for molecular dynamics simulations.
– LAMMPS: Installation and configuration for large-scale atomic/molecular massively parallel simulations.
– Slurm Queue System: Efficient job scheduling and resource management for multiple users.
– Other Related Software: Installation and customization based on your specific requirements.
Hardware Customization:
1. Custom-Built Workstations: We offer workstations with Intel processors featuring 20 cores and above to meet the demands of high-performance computing.
2. Linux System Installation: Choose between CentOS and Ubuntu Linux distributions, installed and configured according to your preferences.
3. Customized Software Installation: We provide different versions of Quantum ESPRESSO and other software, tailored to your computational needs.
4. Slurm Queue System: Efficiently manage multiple users and jobs in parallel, ensuring full utilization of workstation computing power.
Calculation Services:
We offer specialized calculation services tailored to your research needs, including:
– Structure Optimization: Achieve the most stable configurations of your molecular or crystal structures.
– Band Structure Calculation: Determine the electronic band structure of materials.
– Density of States Calculation: Analyze the density of electronic states available to be occupied.
– 2-Dimensional Structures: Study the properties and behaviors of 2D materials.
– Water Splitting and Fuel Cell Processes: Investigate processes such as Oxygen Evolution Reaction (OER), Oxygen Reduction Reaction (ORR), Hydrogen Evolution Reaction (HER), and Hydrogen Oxidation Reaction (HOR).
– Structure Stability Studies: Analyze the stability of structures under varying temperature conditions.
– Other Calculations: We offer a wide variety of additional computational services to meet your specific research needs.
About Density Functional Theory (DFT):
DFT is a powerful quantum mechanical modeling method used to investigate the electronic structure of many-body systems, primarily in physics and chemistry. It enables the study of the properties of matter at the atomic level, providing insights into the behavior of electrons in atoms, molecules, and solids. DFT is widely used in materials science, chemistry, and nanotechnology for the design and analysis of new materials and processes.
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Contact Details:
Prof. Dr. Dee Chang Fu
Institute of Microengineering and Nanoelectronics (IMEN)
Level 4, Research Complex,
Universiti Kebangsaan Malaysia (National University of Malaysia, UKM),
43600 Bangi, Selangor, Malaysia
Tel: +603-89118546
Email :cfdee(a)ukm.edu.my / deechangfu(a)gmail.com
Website :http://www.ukm.edu.my/cfdee