
IWCN 2021: Electronic States in 4HSiC MOS Inversion Layers Considering Crystal Structure Using Empirical Pseudopotential Method
15 Jul 2021   Contributor(s):: Sachika Nagamizo, Hajime Tanaka, Nobuya Mori
In this study, to analyze the electronic states in 4HSiC MOS inversion layers taking account of this feature, we described the crystal structure of 4HSiC including the internal channel space using the empirical pseudopotential method, and we calculated the electronic states in the triangular...

IWCN 2021: Ab initio Quantum Transport Simulation of Lateral Heterostructures Based on 2D Materials: Assessment of the Coupling Hamiltonians
14 Jul 2021   Contributor(s):: Adel Mfoukh, Marco Pala
Lateral heterostructures based on latticematched 2D materials are a promising option to design efficient electron devices such as MOSFETs [1], tunnelFETs [2] and energyfiltering FETs [3]. In order to rigorously describe the transport through such heterostructures, an abinitio approach based...

MIT AtomicScale Modeling Toolkit
15 Jan 2008   Contributor(s):: daniel richards, Elif Ertekin, Jeffrey C Grossman, David Strubbe, Justin Riley, Enrique Guerrero
Tools for AtomicScale Modeling

Austine Francisco Fernando
https://nanohub.org/members/293181

DFTLDA Helium
29 Nov 2018   Contributor(s):: Dongsheng Wen, Alejandro Strachan
Calculate ground state energy of Helium atom with DFT.

Ruqian Wu
https://nanohub.org/members/212824

Samuel Gallego Parra
https://nanohub.org/members/197165

Dongsheng Wen
https://nanohub.org/members/184482

Kenji Tsuruta
https://nanohub.org/members/155461

Molecular Exploration Tool
01 Aug 2014   Contributor(s):: Xueying Wang, nicolas onofrio, Alejandro Strachan, David M Guzman
The tool can display the molecule structures and run Lammps simulations.

ab initio simulations with ORCA
28 Jul 2015   Contributor(s):: nicolas onofrio, Alejandro Strachan
ab initio and density functional theory calculations dedicated to molecular systems

ab initio Model for Mobility and Seebeck coefficient using Boltzmann Transport (aMoBT) equation
15 May 2015   Contributor(s):: Alireza Faghaninia, Joel Ager (editor), Cynthia S Lo (editor)
ab initio electronic transport model to calculate lowfield electrical mobility and Seebeck coefficient of semiconductors in Boltzmann transport framework.

Lecture 4: The abinitio Wigner Monte Carlo Method
15 Nov 2014   Contributor(s):: Jean Michel D Sellier
In this lecture, Dr. Sellier discusses the abinitio Wigner Monte Carlo method for the simulation of strongly correlated systems.

Nobuaki Nagao
https://nanohub.org/members/111904

IMA 2013 UQ: DFTbased Thermal Properties: Three Levels of Error Management
10 Feb 2014   Contributor(s):: Kurt Lejaeghere
It is often computationally expensive to predict finitetemperature properties of a crystal from densityfunctional theory (DFT). The temperaturedependent thermal expansion coefficient α, for example, is calculated from the phonon spectrum, and the melting temperature Tm can only be obtained...

Kapil Adhikari
https://nanohub.org/members/91449

Resources for Materials Science and Engineering
Ab initio electronic structure simulation tools
ABINIT
:ABINIT is a package whose main program allows to find the total energy, charge density and electronic structure of systems made...
https://nanohub.org/wiki/MaterialScienceSimulationTools

Majid Mortazavi
https://nanohub.org/members/89172

Bikash Sharma
BIKASH SHARMA__Member__: IEEE__Life Member__: System Society of India; Indian Physical Society __ADDRESS FOR CORRESPONDENCE__Associate ProfessorDept. of Electronics & Communication Engg.Sikkim...
https://nanohub.org/members/69395

Largescale first principles configuration interaction calculations of optical absorption in boron clusters
07 Mar 2012   Contributor(s):: Ravindra L Shinde
We have performed systematic largescale allelectron correlated calculations on boron clustersBn (n=2–5), to study their linear optical absorption spectra. Several possible isomers of each cluster were considered, and their geometries were optimized at the coupledcluster singles doubles(CCSD)...