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Si band structure sequence
Collections |
30 Oct 2016 |
Posted by Tanya Faltens
https://nanohub.org/groups/materials/collections/saved-materials-science-runs
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Marius Stan
https://nanohub.org/members/156713
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NEMO5 and 2D Materials: Tuning Bandstructures, Wave Functions and Electrostatic Screening
19 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 the...
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Benjamin Thomas Stegman
https://nanohub.org/members/153495
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Zanti Giuseppe
Ph.D. Physical Chemistry 2012
https://nanohub.org/members/152017
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Jun 26 2016
nanoHUB Materials Simulation Workshop
U236·SUNDAY WORKSHOP: Enhancing Student Learning of Atomic Structure and Properties with nanoHUB Simulation Tools - Constructing Concepts from the Bottom...
https://nanohub.org/events/details/1472
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Amr Usama Mahmaoud
https://nanohub.org/members/146942
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Introduction to Computational Modeling - Input Parameters for SIESTA Simulation
16 Jun 2016 | | Contributor(s):: Lan Li
This instructional video is part 2 in a two part series. It explains how to set up input parameters for the SIESTA simulation tool.
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Introduction to Computational Modeling - Schrödinger Equation, Density Functional Theory (DFT), Kohn-Sham Method, DFT Code SIESTA
16 Jun 2016 | | Contributor(s):: Lan Li
This instructional video is part 1 in a two part series. It provides an introduction to computational modeling, including motivation for studying this topic. The Schrödinger Equation is reviewed and its relationship to Density Functional Theory (DFT) is explained. The...
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What is the suitable tool for calculating the HOMO/LUMO of specific molecular?
Q&A|Closed | Responses: 0
https://nanohub.org/answers/question/1753
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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...
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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.
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Atomistic Modeling: Past, Present, and Future, MGI, ICME, etc.
03 Nov 2015 | | Contributor(s):: Paul Saxe
I will present a perspective on atomistic modeling — tools using quantum methods such as DFT, as well as molecular dynamics and Monte Carlo methods based on forcefields — over the past 30 years or so. While we are all caught up in the present, it is important to remember and realize...
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Density Functional Tight Binding (DFTB) Modeling in the Context of Ultra-Thin Silicon-on-Insulator MOSFETs
07 Oct 2015 | | Contributor(s):: Stanislav Markov
IWCE 2015 presentation. We investigate the applicability of density functional tight binding (DFTB) theory [1][2], coupled to non-equilibrium Green functions (NEGF), for atomistic simulations of ultra-scaled electron devices, using the DFTB+ code [3][4]. In the context of ultra-thin...
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Abhisek kole
https://nanohub.org/members/130541
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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
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DFT Material Properties Simulator
21 Jul 2015 | | Contributor(s):: Gustavo Javier, Usama Kamran, David M Guzman, Alejandro Strachan, Peilin Liao, Robert Joseph Appleton
Compute electronic and mechanical properties of materials from DFT calculations with 1-Click
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Robert Warren McKinney
https://nanohub.org/members/126777
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Katarina Danilo Batalovic
https://nanohub.org/members/121037
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Sheng Ying Yue
https://nanohub.org/members/120281