31.03.2020
Our Method
1. First-principles calculations based on DFT 2. Plane-wave basis 3. Ultra-soft Pseudo-potential 4. LDA, GGA, LDA+U, etc… 5. Virtual crystal approximation (VCA) 6. Real space RMM for larger systems 7. Full parallelization by MPI 8. SGI, IBM-SP, Alpha, Cray, VPP, PC-
V iP o ,x( S n r) (1 x )V iP o ,a ( S n r) xiP o V ,b ( S n r)
Solve Schrodinger equation
V
PS x
For virtual ato to solve the single particle problem
31.03.2020 Pseudopotential, ASA, …
Other Problems in Simulations
1. Exchange-correlation functional 2. Strongly-correlated systems 3. Force calculation & Molecular dynamics 4. Magnetic, optical & electronic properties 5. Excited States 6. Non-equilibrium & Time-dependent process 7. Order (N) method & Large scale 8. Catalysis, Chemical reaction, Bio-systems 9. …