Material Simulation
Utilizing ab-initio methods based on quantum mechanics, properties of material can be calculated and computer-experiments can be realized. Density functional theory (DFT) is used to study the electronic band structure, density of state, charge transfer, population analysis, and STM image. Density functional perturbation theory (DFPT) is used to study the phonon dispersion relationship, vibration mode, heat capacity, infrared spectrum, and raman spectrum. Non equilibrium green's function (NEGF) method is used to study the ballistic transport properties. Boltzmann transport theory is used to study the dispersive transport properties. Molecular dynamics (MD) is used to study the thermal properties and the stability of systems. Time dependent density functional theory (TDDFT) is used to study the excited state and dynamics of material.
CCMPL work on promoting the understanding and prediction of material behaviour at scales from
atomistic to mesoscopic through modelling and simulation.
CCMPL work on promoting the understanding and prediction of material behaviour at scales from
atomistic to mesoscopic through modelling and simulation.
Members:
Prof. Zhang WenXing, Dr. FengLin, Dr. Ma Ning
Subjects:
Physical properties of nano materials: optical spectrum, thermal properties, vibrational spectrum, IR and Raman spectrum, magnetic properties, and so on.
Methods:
DFT, TDDFT, DFPT, TB, Empirical Potential, NEGF, NEMD, Full-CI, MP2, QMC, and so on.
Prof. Zhang WenXing, Dr. FengLin, Dr. Ma Ning
Subjects:
Physical properties of nano materials: optical spectrum, thermal properties, vibrational spectrum, IR and Raman spectrum, magnetic properties, and so on.
Methods:
DFT, TDDFT, DFPT, TB, Empirical Potential, NEGF, NEMD, Full-CI, MP2, QMC, and so on.