
Transition to Atomic Wire Electrode Actuates Goldthiol Spin Valve
04 Aug 2020   Contributor(s):: Avinash Prakash, Peeyush Agarwal, Elif Ertekin
Noting the employment of the BornOppenheimer approximation and the neglection of inelastic scattering events, simulations of nonequilibrium charge transport within densityfunctional theory detect variations in the probability of transmission which depend upon the magnetic state of the...

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

DFTLDA Helium
06 Dec 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)...

Tutorial 1: Atomistic Material Science  ab initio simulations of materials
25 Aug 2011   Contributor(s):: Alejandro Strachan
This lecture introduces first principles electronic structure calculations of materials properties.It describes the approximations made to the manybody Schrodinger equation in Hartree Fock and Density Functional Theory and numerical approximations used in computer simulations.

Learning Module: Bonding and Band Structure in Silicon
The main goal of this learning module is to help students learn about the correlation between atomic structure and electronic properties, and help them develop a more intuitive understanding of the...
https://nanohub.org/wiki/LearningModuleSiliconBandstructureDFT