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MSE 498 Lesson 6: DFT
17 Mar 2015 | | Contributor(s):: Andrew Ferguson
This new course will give students hands-on experience with popular computational materials science and engineering software through a series of projects in: electronic structure calculation (e.g., VASP), molecular simulation (e.g., GROMACS), phase diagram modeling (e.g., Thermo-Calc), finite...
MSE 498 Lesson 7: DFT
MSE 498 Lesson 8: DFT
MSE 498 Lesson 9: DFT
Multiscale Modeling of Graphene-Metal Contacts
01 Feb 2016 | | Contributor(s):: T. Cusati, Gianluca Fiori, A. Fortunelli, Giuseppe Iannaccone
IWCE 2015 presentation. The quality of contacts between metals and two- dimensional materials is a critical aspect for the performance of transistors based on two-dimensional materials. In this talk we focus on an approach to multiscale modeling of graphene- metal contacts, considering both...
Jun 26 2016
nanoHUB Materials Simulation Workshop
nanoMATERIALS SeqQuest DFT
04 Feb 2008 | | Contributor(s):: Ravi Pramod Kumar Vedula, Greg Bechtol, Benjamin P Haley, Alejandro Strachan
DFT calculations of materials
NEMO5 and 2D Materials: Tuning Bandstructures, Wave Functions and Electrostatic Screening
18 Oct 2016 | | Contributor(s):: Tillmann Christoph Kubis
In this talk, I will briefly discuss the MLWF approach and compare it to DFT and atomistic tight binding. Initial results using the MLWF approach for 2D material based devices will be discussed and compared to experiments. These results unveil systematic band structure changes as functions of...
Optical Absorption in B13 Cluster: A Time-dependent Density Functional Approach
19 Feb 2013 | | Contributor(s):: Ravindra L Shinde, Meenakshi Tayade
The linear optical absorption spectra of three isomers of planar boron cluster B13 are calculated using time dependent spin-polarized density functional approach. The geometries of these cluster are optimized at the B3LYP/6-311+G* level of theory. Even though the isomers are almost degenerate,...
OQMD: The Open Quantum Materials Database
03 Nov 2016 |
Posted by Tanya Faltens
Ripples and Warping of Graphene: A Theoretical Study
19 May 2010 | | Contributor(s):: Umesh V. Waghmare
We use first-principles density functional theory based analysis to understand formation of ripples in graphene and related 2-D materials. For an infinite graphene, we show that ripples are linked with a low energy branch of phonons that exhibits quadratic dispersion at long wave-lengths. Many...
Si band structure sequence
30 Oct 2016 |
Posted by Tanya Faltens
Tight Binding Parameters by DFT mapping
12 Sep 2012 | | Contributor(s):: Yaohua Tan, Michael Povolotskyi, Tillmann Christoph Kubis, Yu He, Zhengping Jiang, Timothy Boykin, Gerhard Klimeck
The Empirical Tight Binding(ETB) method is widely used in atomistic device simulations. The reliability of such simulations depends very strongly on the choice of basis sets and the ETB parameters. The traditional way of obtaining the ETB parameters is by fitting to experiment data,or critical...
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 many-body Schrodinger equation in Hartree Fock and Density Functional Theory and numerical approximations used in computer simulations.
Tutorial 3: Materials Simulation by First-Principles Density Functional Theory
14 Sep 2010 | | Contributor(s):: Umesh V. Waghmare
This two-part lecture will provide an introduction to first-principles density functional theory based methods for simulation of materials, with a focus on determination of interatomic force constants and vibrational spectra of nano- structures and extended periodic materials.