
3 min. Research Talk: Computational Catalysis  Creating a UserFriendly Tool for Research and Education
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...

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 the...

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...

MSE 498 Lesson 6: DFT
17 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
17 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
17 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
17 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
02 Apr 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

[Illinois] CSE Seminar Series: Advances in Firstprinciples Computational Materials Science
20 Nov 2012   Contributor(s):: Elif Ertekin
Title: Advances in firstprinciples computational materials scienceSubtitle: Things we can calculate now, that we couldn't when I was in grad school.The capability to rationally design new materials with tailored properties and functionality on a computer remains a grand challenge whose success...

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...

Density Functional Theory: A great physics success story
01 Mar 2012   Contributor(s):: Kieron Burke
Density functional theory began with the work of Thomas and Fermi, at about the same time as Schroedinger wrote his famous equation. I will explain in general terms what density functional theory is and describe some problems of current interest.

Tutorial 1: Atomistic Material Science  ab initio simulations of materials
03 Nov 2011   Contributor(s):: Alejandro Strachan
This lecture introduces first principles electronic structure calculations of materials properties.It describes the approximations made to the manybody Schrodinger equation in Hartree Fock and Density Functional Theory and numerical approximations used in computer simulations.

Tutorial 3b: Materials Simulation by FirstPrinciples Density Functional Theory II
14 Sep 2010   Contributor(s):: Umesh V. Waghmare

Tutorial 3a: Materials Simulation by FirstPrinciples Density Functional Theory I
14 Sep 2010   Contributor(s):: Umesh V. Waghmare
This lecture provides an introduction to firstprinciples density functional theory based methods for simulation of materials, with a focus on determination of interatomic force constants and vibrational spectra of nanostructures and extended periodic materials.Outline:Phonons, soft...