Lectures, as well as hand-on sessions, will be conducted for the purpose of imparting on the participants various quantum simulations techniques, that could be applied in performing ab initio-based design of nano-materials and nano-devices.

 

For the 12th Asian CMD® Philippines Workshop, we are offering the following intensive, hands-on courses:

 

• MACHIKANEYAMA (AkaiKKR)

 

AkaiKKR (MACHIKANEYAMA) is a program package used for first-principles calculation of electronic structures of metals, semiconductors and compounds, in the framework of the local density approximation or generalized gradient approximation (LDA/GGA) of the density functional theory.

It exploits the KKR–Green’s function method. High speed, high accuracy and compactness are among its unique features. It is an all-electron method. It does not suffer from any serious truncation errors such as those of the plane-wave cutoff. Moreover AkaiKKR is combined with CPA (coherent potential approximation). Thus it is suitable not only for normal ordered crystals but also for disordered systems such as impurity systems, random substitutional alloys and mixed crystals. Since the method directly calculates the Green’s function of the system, it can also provide a good starting point for first-principles linear response theory, many-body theory, and so on.

The package has been continuously developed since late 70th and is still being developed by various authors. Each program in the package is written in FORTRAN 77. The package is completely self-contained and does not need any additional libraries. It runs equally well on a small note PC and a large supercomputer. Any platforms such as UNIX, Linux, Mac OS and Windows wherein the Fortran compiler is installed can be used.

 

References:

W. Kohn and N. Rostoker, Phys. Rev. 94, 1111 (1954), H. Shiba, Prog. Theor. Phys. 46, 77 (1971), H. Akai, J. Phys. 1, 8045 (1989), Download site: http://kkr.issp.u-tokyo.ac.jp

​

​

 

HiLAPW

​

HiLAPW is a complete package for first-principles density-functional-theory (DFT) electronic structure calculations based on the all-electron full-potential linearized augmented plane-wave (FLAPW) method and has been originally developed by Prof. Tamio Oguchi’s group at Hiroshima University and Osaka University. The FLAPW method is one of the most precise and efficient DFT calculation methods and can be applied for a variety of materials systems to investigate their electronic states and properties. The basic specifications of the HiLAPW package are listed below.

 

• Linearized augmented plane-wave basis

• Scalar relativistic treatment + second-variation addition of spin-orbit coupling

• All-electron self-consistent full-potential scheme

• Total energy and atomic force calculation

• Brillouin-zone integration by the tetrahedron method with second-order corrections

• Density of states with local orbital projection

• Electron density and crystalline potential calculations for visualization

• Berry-phase calculation for electric polarizations

• X-ray absorption spectrum calculation within Fermi golden rules

• Phonon calculation by the direct method for super cell

• Electric field gradient calculation

• Boltzmann-theory calculation for plasma frequency and Hall and Zeebeck coefficients

• Irreducible-representation analysis of Bloch eigenstates by the group theory

• Postscript plotting routines for band-structure and other x-y type drawing

• Database including atomic and space-group information to assist the initialization

 

The codes meet the FORTRAN90 standard and use the MKL library for linear algebra. There are two versions of HiLAPW, a sequential code and a parallel code with MPI (openMPI or intelMPI). The package consists of several executable modules used for designated workflow.

 

Reference

E. Wimmer, H. Krakauer, M. Weinert, and A. J. Freeman, Phys. Rev. B 24, 864 (1981).

J. M. Soler and A. R. Williams, Phys. Rev. B 42, 9728 (1990).

T. Oguchi, in Interatomic Potential and Structural Stability, ed. K. Terakura and H. Akai (Springer, Berlin, 1993) p. 33.

​

STATE-Senri

​

STATE-Senri is a complete package for first-principles density-functional-theory (DFT) electronic structure calculations based on the pseudopotential and plane-wave basis set methods and has been mainly developed by Prof. Yoshitada Morikawa at Osaka University.  The pseudopotential and plane wave methods are methods that allow us to determine the states of valence electrons, which determine the properties of materials, as accurately and efficiently as possible.  They can be applied to complex nano-scale systems such as surfaces, interfaces, defects, amorphous, and liquids to calculate atomic structures and materials properties such as electronic, magnetic, optical, mechanical, and chemical properties.  The basic specifications of the STATE-Senri package are listed below.

 

• Plane-wave basis

• Pseudoptentials are generated by scalar relativistic calculations.

• Norm-conserving and ultrasoft pseudopotentials

• Total energy and atomic force calculation

• Local spin density approximation (LSDA), generalized gradient approximation (GGA), van der Waals density functional (vdW-DF), and GGA+ functionals implemented

• Brillouin-zone integration by the tetrahedron method with second-order corrections

• Density of states with local orbital (molecular and atomic orbitals) projection

• Layer-resolved and k-resolved density of states

• Electron density and wave function calculations for visualization

• Crystal Orbital Overlap Population (COOP) analysis for chemical bonding

• Chemical shift in X-ray core-electron spectra including the final state screening effect

• Scanning tunneling microscopy image using Tersoff-Hamann scheme

• Phonon calculation by the direct method for super cell

• Electric field effect at surfaces and interfaces

• Nudged elastic band calculations for activated chemical processes

• Finite temperature molecular dynamics simulation

• Constrained molecular dynamics with fixed bond-length, bond-angle, and dihedral angle

• Free-energy calculation using blue-moon ensemble scheme

 

The codes meet the FORTRAN90 standard and use the MKL library for linear algebra. STATE-Senri is parallelized with MPI (openMPI or intelMPI) and OpenMP. The package consists of several executable modules used for designated workflow.

 

References

J. Ihm, A. Zunger, and M.L. Cohen, J. Phys. C: Solid State Phys. 12, 4409 (1979).

D. Vanderbilt, Phys. Rev. B 41, 7892 (1990).

Y. Hamamoto, I. Hamada, K. Inagaki, and Y. Morikawa, Phys. Rev. B 93, 245440 (2016).