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Cell Relax DFT
10 Nov 2022 | Contributor(s):: Robert Joseph Appleton, Saswat Mishra, Kat Nykiel, Jason Wilkening, David Enrique Farache, Victoria Anne Tucker, Ching-Chien Chen, Chukwuma Ezenwata, Piyush Pathak, Alejandro Strachan
Cell relax dft with quantum espresso
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Chandra Veer Singh
https://nanohub.org/members/56131
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CHEM 870 Tutorial 6a: Binding Energy, DFT, and CO2 Capture I
20 Dec 2021 | | Contributor(s):: Nicole Adelstein
The main goal of these activities is to calculate the binding energy of CO2 to linker molecules in metal organic frameworks (MOFs). CO2 is a greenhouse gas. One necessary component of combating climate change is removing CO2 from the atmosphere. We will use density functional theory (DFT)...
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CHEM 870 Tutorial 6b: Binding Energy, DFT, and CO2 Capture II
04 Sep 2022 | | Contributor(s):: Nicole Adelstein
The main goal of these activities is to calculate the binding energy of CO2 to linker molecules in metal organic frameworks (MOFs). CO2 is a greenhouse gas. One necessary component of combating climate change is removing CO2 from the atmosphere. We will use density functional theory (DFT)...
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CHEM 870: Computational Methods in Chemistry - Electronic Structure
20 Dec 2021 | | Contributor(s):: Nicole Adelstein
Computational Methods in Chemistry is a course that introduces the theory and practice (skills) necessary to perform electronic structure calculations.
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Chemistry and Materials with the Amsterdam Modeling Suite
19 Apr 2023 | | Contributor(s):: Nicolas Onofrio
In this talk, I will give an overview of the Amsterdam Modeling Suite to perform atomistic simulations at various levels of theory.
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chq Zhang
https://nanohub.org/members/309466
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Christian Emanuelsson
https://nanohub.org/members/63662
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Christopher J O'Brien
https://nanohub.org/members/68452
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CNTphonons
30 May 2006 | | Contributor(s):: Marcelo Kuroda, Salvador Barraza-Lopez, J. P. Leburton
Calculates the phonon band structure of carbon nanotubes using the force constant method.
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Computational Catalysis with Density Functional Theory
08 Aug 2018 | | Contributor(s):: Kevin Greenman, Peilin Liao
Heterogeneous catalysis is used in a significant portion of production processes in the industrialized world, which makes maximizing the efficiency of catalysts a high priority. However, the immense number of candidates for new catalysts precludes the possibility of testing all of them by...
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Computational Catalysis with DFT
01 Aug 2018 | | Contributor(s):: Kevin Greenman, Peilin Liao
DFT tool for studying heterogeneous catalysis
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Computational Investigation of Point Defect Formation and Migration in Nuclear Fuels
08 Mar 2012 | | Contributor(s):: Susan Sinnott
The stabilities of selected fission products are investigated as a function of stoichiometry in uranium oxide. The approach is density functional theory (DFT) that is used to calculate the incorporation and solution energies of solid and gaseous fission products at the anion and cation vacancy...
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Computational Nanoscience, Lecture 17: Tight-Binding, and Moving Towards Density Functional Theory
21 Mar 2008 | | Contributor(s):: Elif Ertekin, Jeffrey C Grossman
The purpose of this lecture is to illustrate the application of the Tight-Binding method to a simple system and then to introduce the concept of Density Functional Theory. The motivation to mapping from a wavefunction to a density-based description of atomic systems is provided, and the necessary...
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Computational Nanoscience, Lecture 18: Density Functional Theory and some Solid Modeling
21 Mar 2008 | | Contributor(s):: Elif Ertekin, Jeffrey C Grossman
We continue our discussion of Density Functional Theory, and describe the most-often used approaches to describing the exchange-correlation in the system (LDA, GGA, and hybrid functionals). We discuss as well the strengths and weaknesses of the LDA and present some examples of its use. Finally, a...
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Computational Nanoscience, Lecture 19: Band Structure and Some In-Class Simulation: DFT for Solids
30 Apr 2008 | | Contributor(s):: Jeffrey C Grossman, Elif Ertekin
In this class we briefly review band structures and then spend most of our class on in-class simulations. Here we use the DFT for molecules and solids (Siesta) course toolkit. We cover a variety of solids, optimizing structures, testing k-point convergence, computing cohesive energies, and...
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Computational Nanoscience, Lecture 28: Wish-List, Reactions, and X-Rays.
16 May 2008 | | Contributor(s):: Jeffrey C Grossman, Elif Ertekin
After a brief interlude for class feedback on the course content and suggestions for next semester, we turn to modeling chemical reactions. We describe chain-of-state methods such as the Nudged Elastic Band for determining energy barriers. The use of empirical, QM/MM methods are described. We...
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Computer Modeling Module: Chemical Reaction Simulation using SIESTA
22 Aug 2017 | | Contributor(s):: Lan Li
This activity guides students through a module using the SIESTA DFT tool that is housed within the MIT Atomic Scale Modeling Toolkit on nanoHUB. Instructional videos, background reading, reminders and the assignment are included. Learning outcomes: Get familiar with SIESTA tool and activation...
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Convenient and efficient development of Machine Learning Interatomic Potentials
26 Jan 2021 | | Contributor(s):: Yunxing Zuo
This tutorial introduces the concepts of machine learning interatomic potentials (ML-IAPs) in materials science, including two components of local environment atomic descriptors and machine learning models.
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D Ray Johnson
Retired from ORNL Materials Science and Technology Division after 37 years.
https://nanohub.org/members/54782