Computational Methods
Full Configuration Interaction (FCI) and Quantum Monte Carlo (QMC) are accurate to predict properties of material, but they are limited by the speed of calculation. To improve the stability and the speed of algorithms used in ab-initio programs, CCMPL work on new techniques and new methods to promote the ability of material simulation.
Members:
Prof. Zhang WenXing, Dr. Zhang WanZhou
Subjects:
Accelerate the calculation of FCI, QMC and DFT.
Methods:
Conjugate Gradient Algorithm, Genetic Algorithm, Wavelet Analysis, Sparse Matrix, Fast Algorithm
Prof. Zhang WenXing, Dr. Zhang WanZhou
Subjects:
Accelerate the calculation of FCI, QMC and DFT.
Methods:
Conjugate Gradient Algorithm, Genetic Algorithm, Wavelet Analysis, Sparse Matrix, Fast Algorithm