11th International Workshop on Computational Physics and Materials Science decicated to K' Terakura

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11th International Workshop on Computational
Physics and Materials Sciencedecicated to K.
Terakura and R. Martin for their sixtieth birthday

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Methodology

• GW
• Pseudopotential vs. full potential
• TDDFT
• Similarity between GW-BSE and TDDFT
• Rev. Mod. Phys. 74, 601 (2002)
• QMC
• Near linear scaling up to 1000 electrons with
  localized Wannier function
• Phys. Rev. B 56, 12847 (1997)
• Large-scale simulations
• Acclerating Car-Parrinello molecular dynamics
  simulation
• Phys. Rev. Lett. 90, 075503 (2003)
• Dimer method

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Applications

• Novel materials
• Catalysis
• Transport
• Electric and magnetic fields
• Biomolecules

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Round table on Community codes

• Free software or open source software
• http//fsatom.org
• Integration of codes for analysis and
  visualization with Python
• Graphical user interface
• PC-cluster
• Parallel computing
• High speed network (ab initio)

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Round table on Community codes

• Free software or open source software
• http//fsatom.org
• Integration of codes for analysis and
  visualization with Python
• Graphical user interface
• PC-cluster
• Parallel computing
• High speed network (ab initio)

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Round table on Community codes

• A proposal for a Unified PP format
• Formatted (small amount of data)
• Human-readable (may contain info needed to
  reproduce the PP)
• Extensible
• Documented
• Converter (from a few pre-exist PP format)
• Public availability

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Vanderbilt Ultra-Soft Pseudopotential

• generation code can be downloaded from
• http//www.physics.rutgers.edu/dhv/uspp/

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CPMD Code

• code can be downloaded from
• http//www.cpmd.org/
• Time Dependent DFT for the calculation of excited
  states
•  Molecular Dynamics in the excited States
• Linear Response for the calculation of IR  and
  Raman Vibrational Spectra
• Linear Response for the calculation of NMR
  properties

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PWSCF Code

• code can be downloaded from
• http//www.pwscf.org/
• phonon frequencies and eigenvectors
• effective charges and dielectric tensors
• electron-phonon interaction coefficients for
  metals
• third-order anharmonic coefficients
• PP generated from Vanderbilt and FHI code can be
  used

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Dimer Method

• Nudged elastic band method
• Find the transition path between initial and
  final states
• Has been implemented in official VASP code
• Dimer method
• A method for finding the transition saddle point
  without knowledge of the final state
• J. Chem. Phys. 111, 7010 (1999)

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Diffusion of Al adatom on Al(100) surface

• Method
• Embedded Atom Method with Voter-Chen potential.
• System
• 50 atoms/layer 6 layers bottom 2 layers fixed
  adatom on one surface
• Initial configurations
• Adatom and 25 nearby substrate atoms was
  displaced around the minimum according to a
  Gaussian distribution with total of 1000 dimer
  configurations.

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Diffusion of Al adatom on Al(100) surface

• Results
• 990 searches converged to saddle points below 2
  eV.
• 7 searches converged to high energy mode (5eV)
  corresponding to a concerted shift of the 51
  surface atoms.
• 3 searched failed to converge within 2000
  iterations.
• 78 converged to the lowest three saddle points.

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Dimer Method

• Implemented in the VASP code by Hannes Jónssons
  group (non-official).
• Subroutines can be downloaded from
• http//ikazki01.chem.washington.edu/vasp

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Closing Remarks Volker Heine

• DFT
• What field in materials science has not been
  attacked by DFT? I Dont Know.
• QMC
• 1996 development
• Now results
• Psi-k 2005 QMC
• 15 years later everything done by DFT now, can
  be done by QMC

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All
of
DFT
Materials
Science
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All
of
DFT
Materials
Science
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Closing Remarks Volker Heine

• DFT
• What field in materials science has not been
  attacked by DFT? I Dont Know.
• QMC
• 1996 development
• Now results
• Psi-k 2005 QMC
• 15 years later everything done by DFT now, can
  be done by QMC