PWSCF

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(No Transcript)
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????? ????? ?????????? ???? ? ?????? ????
???? ????????
?????? ????? ??????? ???? ???????? PWSCF
23 ??? 25 ???? ??? 1386 ??????? ????? ???????
????? ??????
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????? ?????? ????? ????? ??????

• ????? ???? ???? 1998
• W. Kohn Density Functional Theory
• J.A. Pop Computational methods in quantum
  Chemistry
• ?????? ???? ?????? ???? ??????
  ?????? ????????

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??? ???????? ????? ????? ?? DFT
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????? ?????

• ????? ?? ????? ????? ?????
• ???? ?? ????? ??? ????? ????? ?????
• ????? ????? ????? ?????? ?? ???? ( TDDFT )
• ????? ????? ????? ?????? ( DPFT )
• ????? ?????? - ???????
• ??? ???????
• normconserving ?? ultrasoft
• ????????? ???? ???? ??? - ??? ?????-???????

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????? ?? ?????? (??? ??????)
????? ???? ????????? ?? ????? ???? ?????????? ?
?????? ???? ?????. ?? ????? ???? ?????? ?
?????????? ?? ???? ???? ???? ?????. .
????? ????? ????? ???????? ? ????
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????? ?? ??????? ??????? ????? ??? ???????
????? ???? ?????????? ???? ?????? ????????
??????? ( ???? ??????? ?????? ???????? ?? ???) ?
????? ??????? ????????? ? ????? BCS?? ????????
? . . . ???????.
?????? ??????? ?? ??? ?? ????? ????? ???? ?? ??
?? ????? ?? ???? ??????? ?? ??? ??????.
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????? ?? ????????
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???? ????

• ??????? ???? ?? ???

• ???? ??? ???????-??????? (?? ??? ?? ???????)

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????? ????? ?????

• ???? ?????
• ?? ?? ????? ?? ???????? ?
• ???? ???? (???? ? ??? ????) ?? ??? ????? ????
  ???? ???? ??????? ???

????? ??????? ????? ???? ???? ?? ???? ???? ? ??
??? ?????? ???? ?? . ?? ???? ????? ???? ????????
?? ????? ????? ??? ???????? ?? ??????? ??????
??????? ?? ????? ???? ???? ?? ?? ????? ???? . ??
????? ????? ???? ???? ????? ????? ????? ?????
???? ??? ???? ??? ??? .
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?????? ????- ??
????? ???? ???? ?????
????? ??? ???????? ???????? ????
????? ?? ?????? ??????????? ?????(????)
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• ??????? ?? ??? ??? ???????? ????- ??

????? ??? ?????? ????? ???? ???? ?? ????? ???? ??
?? ?????? ??
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????????? ????? ????- ??

• ??? ?? ??? ?

??? ???? ??? ? ????????? ???? ?? ????? ?? ???
????? ?????

• ??? ??? ???????? ?

??? ????? ????? ????? ????? ?? ???? ??? ????? ????
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?????? ????? ????? ????? ????? ???? (????????
????-??)

• ????? ?? ??????? (??? ?????? ?? ???? )
  ????????? ?? ??? ??????? ???? ?????????
• ??????? ??????? ??? d ? f ??? ???
• ??? ????
• ????? DFT ???? ??? ???? ???? LDAU
  ?? LSDA-SIC
• ???????? ??? ??? ?? ??? ?? ???? ?? ???? DMFT
  ? QMC

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????? ??? ????? ????? ?????

• Time Dependent DFT (TDDFT)
• Density Polarization Functional Theory (DPFT)
• Perturbation DFT
• Relativistic DFT
• .
• .

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????? DFT ?? TDDFT
TDDFT ??????? ?????????? (?????? ?? ????) ????
????? ??? ( Action ) ???? ?? ?????

• DFT
• ??????? ???????
• ???? ????? ????? ???? ?? ?????

???? ???? ???? ????? ???? ??????? ???? ?????
?? ?? ?? ??? ????? ???? ?? ? ??????? ????? ???? ??
?????? ???? ?? ?????? ?? ????
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?????? TDDFT
?????? ????? ?????????? excitation energy
?????? ???? ?????? ?????? ??? ????? ???? ??????
????????? ?????? ?? ????
???? ?? ???? ???? ?? ??? ????? ?????? ???? ? ??
?????? ????? ??? ????? (??? ?????) ?? ?? ???
???? ?????? ????.
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DPFT

• ????? ???? ???? ??????? ( ???? ???) ?? ?????
  ?????????
• ??????? V(x) Ex ??????? ???
• ????? ?????? ?? ?? ???? ???
• ???? ???? ???? ???? ???
• ????? ????? ????? ?????? ???? ???????? ????!
• ??? ???? ???? ???? ???? ?? ????? ???

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DPFT

• ????? ???? ????

????? ???? ???? ( ????? ?????)
???? ???? ????? ???? ????
?? ??????
???? ???? ????????(???? ???) ?? ????? ????????
?? ????? ?????
????? ??????? ??????????
???? ???? ????? ???? ????
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• ???? ?????? ????? ???? ?? ????? ? ???????

?
???
???
????? ???????? ??????????
????? ??????? ??????????
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?????? ????? ????? ???? ??
??????? ???? ?? r ? k .
???? ???? ???? ? ???? ??? ???? ?? r ? k ??
?????? ???? ????
????? ??????
????? ???????? ?????
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????? ??????- ???????
???????? Exc ????? ?? ???? ??? ????? ?????
????? ????? ????? ? ???? ????? ????? ???????
????? ????? ?? ????? ??????
???? ????? ????? ???? Exc ?? ??? ????? !
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Jacobs ladder for exchange-correlation
HEAVEN (chemical accuracy)
explicit dependence on Unoccupied orbitals
rung 5
explicit dependence on occupied orbitals
Hybrid functionals
rung 4
explicit dependence on Kinetic energy density
Meta-GGAs
rung 3
explicit dependence on gradients of the density
GGAs
rung 2
Local density only
LDA
rung 1
EARTH (Hartree theory))
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LDA
Exc ???? ??? ??????? ??? ? ?????? ?????? ??????
??? .
????? ????? ????? Local Density Approx (LDA)
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????? LDA
????? ?????? ?? ???? ?? ??????? ?? ??? ????
????? ????? ??? ??
???? ?????? echom (n) ?? ????? ????? ???
.
?????? ?? ??? ???? ?????? ???????? ?? ???? ?????
??? ????? ???? Ceperly - Alder ? ????? ?????
??????? ?? ???? Perdew - Zunger
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????? GGA

• ??? ???? ?? ?? LDA ?? ??? ?? ???? ?????? Exc
  ????? ?? ????? ?? ??????? ?? ??? ?? ?? ???? ????
  ???? .
• ??? ??? ?? ???? ???? ?? ????? exc
  ???? ??????

Fxc ???? ??? . ????? ?????? ???? Fx ??????? ???
??? ???? Perdew Wang (PW91) , Perdew,
Burke, Enzerhof (PW96, PBE), Becke(B88) ??????
Fc ?????? ??? ??? ?? ???? ???.
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GGA
???? ??? ???? ???? ????? ??? ???? ?????
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???? ??? ?????? CO ?? ??? ??????

• ?????? ???????
• top ?? hollow ?

CO/Pt(111) puzzle?
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Different Sites at Pt(111) surface
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A side view of sites in Pt(111) surface
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?????? ????? ?? ?????? hollow ? top ???? CO
/ Pt(111)
Method XC
E top- hollow (ev) VASP,USP
PW91 0.25
DACAPO,USP PW91 0.23
DACAPO,USP PBE 0.24
DACAPO,USP RPBE
0.16 DACAPO,USP LDA
0.45 VASP,USP
LDA 0.41 VASP,USP
PW91 0.18
VASP,PAW PW91
0.13 DACAPO,USP PW91
0.23 WEIN,FLAPW
PW91 0.10
??? ??????? ???? ???????? ????? ????? ???????
????? ??? ???.
P. J. Feibelman, B. Hammer, J. K. Nørskov, F.
Wagner, M. Scheffler, R. Stumpf, R. Watwe and J.
Dumesic, J. Phys. Chem. 105, 4018 (2001).
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???????? ?? ??????? ????? ????? ?????
E hollow lt E top
??????? ?????
top ?????? ?????? !
?????? ??????hollow
????? ??????
CO/Pt(111) puzzle?
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????? ????? ?????? ????? ?? ?????
The difference of total energy on top and hollow
sites for BLYP and PBE functionals, (?Et-h
Etop - Efcc).
BLYP ?Et-h(eV)
PBE ?Et-h (eV)
Transition Metal
0.15
Cu
-0.07
Rh
-0.18
0.07
-0.24
-0.06
Ag
-0.10
0.14
Pt
Au
-0.29
-0.03
CO/Pt)111) puzzle Successful GGA
investigation PRB 77, 1 (2008) M.Alaei et.al.
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??????? ?? ??????? ????- ??
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Flowchart of PWSCF
Atomic Potential Atomic Wave Functions
Post Processing DOS Band Structure Electron
Density Potential Average El. Dens. Average
Potential ILDOS Phonons Quantum Transport
Input Potential Input Wave Functions
Mixing
Solving Kohn-Sham Hamiltonian (iterative)
No
Yes
Converged (energy) ??
Output Wave Functions Output Density
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?????? ??? ???

• ??? ??? ??? unbiased
• ???????? ???? ?? ???? ?????
• ?????? ?? ????? ????? ( ????? ?? ???? ???? ??
  ???? ??????)
• ??? ???? ??? ???? ??????? non-efficient

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??? ???????
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??? ??????? ????????? (norm-conserving )
???? ??? phase shift ?? ????????
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??? ??????? ??? ??? ( ultra-soft (
????? S ?? ???? ???? ????? ?? ???
????? Rc ???? ?????? ?????? ?? ???.
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????? ?????? ???

• ??? ???? ???? ??? ???? ?????.
• ?????? ?? ???? ??? ???? ?????????
  ???????-??????????- ????.... ?? ??? ????? ???.
• ?? ???? ?? ???????? ???????? ?? ??????? ??? ?? ??
  ????? ?????? ????? ???? ???? ????? ??????.

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????? ?????? ???????? ( interface )

• ?? ???? ?? ???? ???????? ???? ?? ??? ???.
• ?????? ?????? ???? ???- ??????-????.... ?? ??
  ???? ?? ???? ???? ?? ??? ????? ???? ????? ????.
• ???? ???? ?? ??? ????? ?????? ?? ???? ?????? ???.
  
• ????? ???? ??? ? ???????? ?? ?????? ???????????
  ??????? ???? ???.

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????? ??????? ?? ????? ???????.
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43
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????? ?????
45
???? ????? ????? ?????????? ????? ? ???? ??
???????? ????? ??????? ??? . ????? ????? ??
??????? ???? ??? ? ??? ???????? ????? ??? ?????
???? .
????? ?? ?? ????? ????
????? ???????
????? ??
????? ???? k
????? ???
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???????? ??????? ???? ?????? ????????
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?????? bridge-site
Co2Cr0.5Fe0.5Al(001)
GaAs(001)
L21
Zb
z
z
y
y
x
x
(001)
Al
Cr
Al
Cr
Co
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???? ???????
Cr
Co2Cr0.5Fe0.5Al
GaAs
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????? ????
????? ???? ???????C ?? ???????? ?????
Co2Cr0.5Fe0.5Al
????? ???? ??? ????? ?? ?????? ????? ?? ?????? z
c
????? ???? ????? ???? ?? ?? ??? ????? ??? ????? ?
?????
?????? DOS???? ????? ?? ???????? ?? ?? DOS
?????? ?? ??????
b
11???? ??? ????? - 9 ???? ?????
(b)
????? ???? ????? ??? ?? ??? ?????
GaAs
????? ???? ??? ????? ?? ???????? ?? ?????? z
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?????? ??? ????? ???? ??? ?????
CrAl-As(Ga)-1
FeAl-As(Ga)-2
CoCo-As(Ga)-3
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???? ??????

• ??? ???? ???? (?)
• ????? ????? ????? ??????? ??????? ??? ?? ?????
  ????
• ??????????? ????? ?? ???????
• ??? ???? ?? ?? ???? ?????? ??? ?? ????? ??
• ??????? ????? ???? ???? ??? ?? ?????.