SCF
Kohn-Sham
2 V K [( S r )i ( ] r ) E ii ( r )ESilnecgtlreo-pnasrticle
Hellmann-Feynman
MD
Force and Stress
ppt课件
Self-consistent Solver for KS problem
ppt课件
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
1 2 2V ef[f(r) ]i(r)ii(r)
occu
SCF
(r) |i |2
i
V ef(r f)vex (rt)| r( rr ')'|d' rE x[c (r ()r)]
LDA GGA LDA+U
E [( r ) T ] [( r ) ] v e( r x )t( r ) d 1 2 r|( r r ) r ( 'r |') d' r E X [ d C ( r )r ]
Real Space (no FFT)
Reciprocal Space (with FFT)
Finite element Finite difference Multi-grid Adaptive Wavelet …