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Using DFT to Predict the Equilibrium Lattice Parameter and Bulk Modulus of Crystalline Materials
23 Aug 2017 | Teaching Materials | Contributor(s): André Schleife, Materials Science and Engineering at Illinois
This activity guides users through the use of DFT calculations with Quantum ESPRESSO in nanoHUB to calculate the total energy of a crystal structure. By varying the volume of the structure,...
Using DFT to Simulate the Band Structure and Density of States of Crystalline Materials
In this activity, DFT is used to simulate the band structure and density of states of several crystalline semiconductors. Users are instructed in how to use the Bilbao Crystallographic...
Computer Modeling Module: Chemical Reaction Simulation using SIESTA
23 Aug 2017 | Teaching Materials | 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...
2016 IMECE Tutorials on Phonon Transport Modeling
04 Jan 2017 | Courses | Contributor(s): Alan McGaughey, Xiulin Ruan
Advances in theoretical methodologies and computational power in the last fifteen years have enabled the prediction of phonon properties with high resolution and fidelity. Notably, the use of...
Fundamentals of Phonon Transport Modeling L4: Anharmonic Lattice dynamics, First Principles
04 Jan 2017 | Presentation Materials | Contributor(s): Alan McGaughey, Xiulin Ruan
Part of the 2016 IMECE Tutorial: Fundamentals of Phonon Transport Modeling: Formulation, Implementation, and Applications.
Machine learned approximations to Density Functional Theory Hamiltonians - Towards High-Throughput Screening of Electronic Structure and Transport in Materials
13 Dec 2016 | Online Presentations | Contributor(s): Ganesh Krishna Hegde
We present results from our recent work on direct machine learning of DFT Hamiltonians. We show that approximating DFT Hamiltonians accurately by direct learning is feasible and compare them to...
NEMO5 and 2D Materials: Tuning Bandstructures, Wave Functions and Electrostatic Screening
19 Oct 2016 | Online Presentations | 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...
Introduction to Computational Modeling - Schrödinger Equation, Density Functional Theory (DFT), Kohn-Sham Method, DFT Code SIESTA
16 Jun 2016 | Online Presentations | 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...
Introduction to Computational Modeling - Input Parameters for SIESTA Simulation
This instructional video is part 2 in a two part series. It explains how to set up input parameters for the SIESTA simulation tool.
Multiscale Modeling of Graphene-Metal Contacts
01 Feb 2016 | Online Presentations | 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...
Atomistic Modeling: Past, Present, and Future, MGI, ICME, etc.
03 Nov 2015 | Online Presentations | 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...
Density Functional Tight Binding (DFTB) Modeling in the Context of Ultra-Thin Silicon-on-Insulator MOSFETs
10 Oct 2015 | Online Presentations | Contributor(s): Stanislav Markov
IWCE 2015 presentation. We investigate the applicability of density functional tight binding (DFTB) theory , coupled to non-equilibrium Green functions (NEGF), for atomistic simulations of...
DFT Material Properties Simulator
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10 Aug 2015 | Tools | Contributor(s): Gustavo Javier, Usama Kamran, David M Guzman, Alejandro Strachan, Peilin Liao
Compute electronic and mechanical properties of materials from DFT calculations with 1-Click
MSE 498 Lesson 6: DFT
17 Mar 2015 | Online Presentations | 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...
MSE 498 Lesson 7: DFT
MSE 498 Lesson 8: DFT
MSE 498 Lesson 9: DFT
IMA 2013 UQ: DFT-based Thermal Properties: Three Levels of Error Management
02 Apr 2014 | Online Presentations | Contributor(s): Kurt Lejaeghere
It is often computationally expensive to predict finite-temperature properties of a crystal from density-functional theory (DFT). The temperature-dependent thermal expansion coefficient α, for...
ECE 595E Lecture 24: Electronic Bandstructure Simulation Tools
19 Mar 2013 | Online Presentations | Contributor(s): Peter Bermel
Electronic bandstructure lab
Density functional theory (DFT)
DFT in Quantum ESPRESSO
Optical Absorption in B13 Cluster: A Time-dependent Density Functional Approach
19 Feb 2013 | Papers | 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...