
High Pressure DFT Data
20 Feb 2018  Contributor(s):: Austin Zadoks, Sam Reeve, Karthik Guda Vishnu, Alejandro Strachan
Query and retrieve elastic constants and phase stability data from highpressure DFT calculations

Using DFT to Predict the Equilibrium Lattice Parameter and Bulk Modulus of Crystalline Materials
23 Aug 2017  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, and calculating the associated energies, the equilibirum structure can be found. Users are...

Using DFT to Simulate the Band Structure and Density of States of Crystalline Materials
23 Aug 2017  Contributor(s):: André Schleife, Materials Science and Engineering at Illinois
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 Server to select a path through the Brillouin zone for each structure.This activity is adapted from an...

Computer Modeling Module: Chemical Reaction Simulation using SIESTA
23 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...

2016 IMECE Tutorials on Phonon Transport Modeling
04 Jan 2017   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 molecular dynamics simulations, lattice dynamics calculations, density functional theory calculations,...

Fundamentals of Phonon Transport Modeling L4: Anharmonic Lattice dynamics, First Principles
04 Jan 2017   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 HighThroughput Screening of Electronic Structure and Transport in Materials
13 Dec 2016   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 existing semiempirical approaches to the problem. The technique we have proposed requires little...

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...

Introduction to Computational Modeling  Schrödinger Equation, Density Functional Theory (DFT), KohnSham Method, DFT Code SIESTA
16 Jun 2016   Contributor(s):: Lan Li
This instructional video is part 1 in a two part series. It provides anintroduction to computational modeling, including motivation for studyingthis topic. The Schrödinger Equation is reviewed and its relationship toDensity Functional Theory (DFT) is explained. The...

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.

Multiscale Modeling of GrapheneMetal 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 twodimensional materials. In this talk we focus on an approach to multiscale modeling of graphene metal contacts, considering both...

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...

Density Functional Tight Binding (DFTB) Modeling in the Context of UltraThin SilicononInsulator MOSFETs
10 Oct 2015   Contributor(s):: Stanislav Markov
IWCE 2015 presentation. We investigate the applicability of density functional tight binding (DFTB) theory [1][2], coupled to nonequilibrium Green functions (NEGF), for atomistic simulations of ultrascaled electron devices, using the DFTB+ code [3][4]. In the context of ultrathin...

DFT Material Properties Simulator
21 Jul 2015   Contributor(s):: Gustavo Javier, Usama Kamran, David M Guzman, Alejandro Strachan, Peilin Liao
Compute electronic and mechanical properties of materials from DFT calculations with 1Click

MSE 498 Lesson 6: DFT
16 Mar 2015   Contributor(s):: Andrew Ferguson
This new course will give students handson 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., ThermoCalc), finite...

MSE 498 Lesson 7: DFT
16 Mar 2015   Contributor(s):: Andrew Ferguson
This new course will give students handson 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., ThermoCalc), finite...

MSE 498 Lesson 8: DFT
16 Mar 2015   Contributor(s):: Andrew Ferguson
This new course will give students handson 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., ThermoCalc), finite...

MSE 498 Lesson 9: DFT
16 Mar 2015   Contributor(s):: Andrew Ferguson
This new course will give students handson 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., ThermoCalc), finite...

IMA 2013 UQ: DFTbased Thermal Properties: Three Levels of Error Management
10 Feb 2014   Contributor(s):: Kurt Lejaeghere
It is often computationally expensive to predict finitetemperature properties of a crystal from densityfunctional theory (DFT). The temperaturedependent thermal expansion coefficient α, for example, is calculated from the phonon spectrum, and the melting temperature Tm can only be obtained...

ECE 595E Lecture 24: Electronic Bandstructure Simulation Tools
19 Mar 2013   Contributor(s):: Peter Bermel
Outline:Electronic bandstructure labBasic PrinciplesInput InterfaceExemplary OutputsDensity functional theory (DFT)DFT in Quantum ESPRESSO