Asia Computational Materials Design (CMD®) Workshop Malaysia 2016

We are pleased to invite you to attend our Asia Computational Materials Design (CMD®) Workshop Malaysia 2016 to be held by Polymer Ionics Research Group with collaboration of Solar Energy Research Institutes (SERI) and School of Chemical Sciences and Food Technology, Faculty of Sciences and Technology, Universiti Kebangsaan Malaysia (UKM) on 24th May 2016 – 26th May 2016. The workshop will be conducted by distinguished professors from Osaka University Quantum Engineering Design Research Initiative (OU-QEDRI) and Graduate School of Engineering, Osaka University, Japan.

The objectives of the workshop are to provide a platform for the participants to understand what is CMD® workshop and the fundamental knowledge about quantum simulations. We encourage on your behalf including lectures and students to register via online (http://goo.gl/forms/EieXDs0DEp) before 30 April 2016 as the workshop is limited to 25 persons. Together with this, we enclose further information about this workshop.

BRIEFLY ON QUANTUM DESIGN

Quantum ESPRESSO

Quantum ESPRESSO is an integrated suite of Open-Source computer codes for electronic-structure calculations and materials modelling at the nanoscale. It is based on density-functional theory, plane waves, and pseudopotentials. Quantum ESPRESSO has evolved into a distribution of independent and inter-operable codes in the spirit of an open-source project. The Quantum ESPRESSO distribution consists of a “historical” core set of components, and a set of plug-ins that perform more advanced tasks, plus a number of third-party packages designed to be inter-operable with the core components. Researchers active in the field of electronic-structure calculations are encouraged to participate in the project by contributing their own codes or by implementing their own ideas into existing codes. The main features include: Ground-state calculations, Structural Optimization, Transition states and minimum energy paths, Ab-initio molecular dynamics, Response properties (DFPT), Spectroscopic properties, Quantum Transport & Platforms.

Example of Quantum ESPRESSO Simulation

Simulation Tool for Atom Technology (STATE-Senri)

STATE-Senri is a first-principles molecular dynamics code based on density functional theory (DFT) using a plane wave basis set and ultrasoft pseudopotentials. STATE was designed to perform band structure, total energy and molecular dynamics calculations on parallel supercomputers. The main features include:

• Norm-conserving pseudopotentials (Troullier & Martins type) and ultra-soft pseudopotentials (Vanderbilt type).

• Local (spin) density approximation (LSDA) and the generalized gradient approximation (PBE version).

• LDA+U method for strongly correlated systems.

• Iterative diagonalization -Davidson method and RMM-DIIS methods with real-space technique can be used for the electronic structure calculations.

• Total energy and force calculations for determining the equilibrium structure and for molecular dynamic simulations.

• Automatic K-points generation with corrected linear tetrahedral method for the K-space integration.

• Broyden charge density mixing, Structure Optimization, Reaction Path Search, Vibrational Spectra (IR, HREELS), Electronic States (XPS, UPS), STM Image calculations

Example of STATE-Senri Simulation

Hiroshima Linear-Augmented-Plane-Wave (HiLAPW)

HiLAPW program package is designed to perform band-structure calculations based on the density functional theory (DFT). Its main features include scalar-relativistic spin-polarized calculations within the local (spin) density approximation (LSDA); all-electron self-consistent calculations; total-energy and atomic-force calculations for determining the equilibrium structure and phonons; electron density-of-states (DOS) calculations; and electron density and potential function calculations for 2D or 3D drawings.

Example of HiLAPW Simulation