ME 697R Lecture 5.2: First Principles Method - Electronic Structure of Solids
29 Oct 2019 | | Contributor(s):: Xiulin Ruan
Binding and electronic structure of Si with density functional theory
12 Jul 2019 | | Contributor(s):: David M Guzman, Alejandro Strachan
In this tutorial you will use density functional theory to explore:Binding energy of crystalline siliconElectronic structure, development of its band structureExplore the development of the bandgap
Ronald Marcelo Barcia
Bismide Semiconductors: Revolutionising Telecom Lasers
19 Oct 2015 | | Contributor(s):: Muhammad Usman, Christopher A Broderick, Eoin P O\'reilly
Today’s telecomm lasers are plagued with Auger-related losses, which significantly reduce their efficiency and make device cooling essential. We are proposing a radical change in the laser technology by developing a new class of materials, bismide semiconductors. These novel nanomaterials...
ab initio simulations with ORCA
28 Jul 2015 | | Contributor(s):: nicolas onofrio, Alejandro Strachan
ab initio and density functional theory calculations dedicated to molecular systems
MSE 498: Computational Materials Science and Engineering
29 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.,...
OnlineSimulation tutorial and assignment: bonding curves in H2 and He2 molecules
18 Feb 2015 | | Contributor(s):: Alejandro Strachan
In this tutorial students will use density functional theory (DFT) calculations using the nanoHUB tool SeqQuest to study bonding in two simple molecules: H2 and He2. The tutorial shows how to compute energy as a function of bond distance and extract the equilibrium bond distance and bond...
OnlineSimulation tutorial and assignment: electronic structure and spin in O2 molecule
In this tutorial students will use density functional theory (DFT) calculations using the nanoHUB tool SeqQuest to study the electronic structure and bonding in the O2 molecular. The tutorial shows how to predict the relaxed bond distance in O2 (i.e. minimum energy structure) both for...
OnlineSimulation tutorial and assignment: electronic structure and spin of the O atom
In this tutorial students will use density functional theory (DFT) calculations using the nanoHUB tool SeqQuest to study the electronic structure of the oxygen atom. The tutorial shows how to compute energy for the spin 1 (triplet) and spin 0 (singlet) states and analyze the exchange...
is there a way to calculate electronic structure of highly mismatched semiconductor alloys ?
Closed | Responses: 0
how one can perform electronic structure calculations of familly of highly mismatched semiconductor alloys for some given composition proportion?
[Illinois] Materials Design through Computics: Large-Scale Density-Functional Calculations for Nanomaterials in the Real-Space Scheme
24 Sep 2013 | | Contributor(s):: Atsushi Oshiyama
I report on our efforts to perform large-scale total-energy electronic-structure calculations in the density-functional theory (DFT) that clarify atomic and electronic structures of nanometer-scale materials and structures. Calculations have been done by our newly developed real-space scheme...
Resources for Materials Science and Engineering
Ab initio electronic structure simulation tools
:ABINIT is a package whose main program allows to find the total energy, charge density and electronic structure of systems made...
13 Jun 2011 | | Contributor(s):: Benjamin Han, Andrew Taber, Keith Gilmore, David Prendergast
Calculate core level x-ray absorption spectra for molecules and crystals
Learning Module: Bonding and Band Structure in Silicon
The main goal of this learning module is to help students learn about the correlation between atomic structure and electronic properties, and help them develop a more intuitive understanding of the...
Quantitative Modeling and Simulation of Quantum Dots
16 Jul 2010 | | Contributor(s):: Muhammad Usman
Quantum dots grown by self-assembly process are typically constructed by 50,000 to 5,000,000 structural atoms which confine a small, countable number of extra electrons or holes in a space that is comparable in size to the electron wavelength. Under such conditions quantum dots can be interpreted...
OPV: Time Domain Ab Initio Studies of Organic-Inorganic Composites for Solar Cells
21 Jan 2011 | | Contributor(s):: Oleg Prezhdo
This presentation was part of the "Organic Photovoltaics: Experiment and Theory" workshop at the 2010 Users' Meeting of the Molecular Foundry and the National Center for Electron Microscopy, both DOE-funded Research Centers at Lawrence Berkeley National Laboratory.
OPV: First Principles Studies of the Electronic Structure of Organic Solids and Interfaces
20 Jan 2011 | | Contributor(s):: Sahar Sharifzadeh
27 Sep 2009 | | Contributor(s):: Alexander S McLeod, Peter Doak, Sahar Sharifzadeh, Jeffrey B. Neaton
This is an educational tool that illustrates the calculation of the electronic structure of materials using many-body perturbation theory within the GW approximation
DFT calculations with Quantum ESPRESSO
07 Jul 2010 | | Contributor(s):: Janam Jhaveri, Ravi Pramod Kumar Vedula, Alejandro Strachan, Benjamin P Haley
DFT calculations of molecules and solids