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Modeling of P-N Junction Devices using Various Materials for Photovoltaic Applications Under Different Operating Environments
Online Presentations | 06 Jul 2023 | Contributor(s):: Sayan Roy
Photovoltaic devices are typically two-, three- or multi-layer junction devices which can generate carriers on exposure to photon radiation. There are several essential device-specific factors and parameters which are required for accurate modeling and simulation of such devices. In this talk,...
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Teaching and Learning with the MIT Atomic Scale Modeling Toolkit's Classical and Quantum Atomic Modeling Applications
Online Presentations | 23 Dec 2022 | Contributor(s):: Enrique Guerrero
We will perform molecular dynamics computations using LAMMPS, simple Monte Carlo simulations including the Ising model, and run quantum chemistry and density functional theory computations.
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Interactive Modeling of Materials with Density Functional Theory Using the Quantum ESPRESSO Interface within the MIT Atomic Scale Modeling Toolkit
Online Presentations | 22 Nov 2022 | Contributor(s):: Enrique Guerrero
We will explore the Quantum ESPRESSO interface within the MIT Atomic-Scale Modeling Toolkit with interactive examples. We will review the basics of density functional theory and then focus on the tool’s capabilities.
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Density Functional Theory: Introduction and Applications
Online Presentations | 07 Nov 2022 | Contributor(s):: André Schleife
In this webinar, Dr. Schleife will briefly outline the fundamentals of DFT, and demonstrate how to use Quantum Espresso in nanoHUB to compute electronic structure, electronic densities of state, total energies, and bulk modulus for example materials.
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3 min. Research Talk: Computational Catalysis - Creating a User-Friendly Tool for Research and Education
Online Presentations | 31 Jan 2019 | Contributor(s):: Kevin Greenman
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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MSE 498 Lesson 7: DFT
Online Presentations | 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...
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MSE 498 Lesson 8: DFT
Online Presentations | 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...
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ECE 595E Lecture 24: Electronic Bandstructure Simulation Tools
Online Presentations | 19 Mar 2013 | Contributor(s):: Peter Bermel
Outline:Electronic bandstructure labBasic PrinciplesInput InterfaceExemplary OutputsDensity functional theory (DFT)DFT in Quantum ESPRESSO