Tags: density of states

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  1. Interactive Modeling of Materials with Density Functional Theory Using the Quantum ESPRESSO Interface within the MIT Atomic Scale Modeling Toolkit

    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.

  2. A Guide to the MIT Atomic Scale Modeling Toolkit for nanoHUB.org

    22 Nov 2022 | | Contributor(s):: Enrique Guerrero

    This document is a guide to the Quantum ESPRESSO application within the >MIT Atomic Scale Modeling Toolkit The guide was designed to be presented as part II of the nanoHUB seminar “A condensed matter physics class and a Course-based Undergraduate Research Experience (CURE) with the MIT...

  3. Introduction to DFT simulations in nanoHUB

    06 Oct 2022 | | Contributor(s):: André Schleife

    In this webinar, I will briefly outline the fundamentals of this technique, and demonstrate applications to compute total energies, bulk modulus, and electronic structure/densities of states using Nanohub.

  4. Fundamentals of Current Flow

    30 Jan 2022 | | Contributor(s):: Supriyo Datta

    Everyone is familiar with the amazing performance of a modern smartphone, powered by a billion-plus nanotransistors, each having an active region that is barely a few hundred atoms long. The same amazing technology has also led to a deeper understanding of the nature of current flow and heat...

  5. OctopusPY: Tool for Calculating Effective Mass from Octopus DFT Bandstructures

    16 Aug 2021 | | Contributor(s):: Olivia M. Pavlic, Austin D. Fatt, Gregory T. Forcherio, Timothy A. Morgan, Jonathan Schuster

    OctopusPY is a Python package supporting manipulation and analytic processing of electronic band structure data generated by the density functional theory (DFT) software Octopus. In particular, this package imports Octopus-calculated band structure for a given material and...

  6. Learning Module: Band Structure for Pure and Doped Silicon

    10 Dec 2018 | | Contributor(s):: Peilin Liao

    In this lab, students will learn to perform online density functional theory (DFT) simulations to compute band structures and density of states (DOS) for pure and doped Si using the DFT Material Properties Simulator available on nanoHUB. The students will work with crystalline pure and doped...

  7. Computational Catalysis with DFT

    01 Aug 2018 | | Contributor(s):: Kevin Greenman, Peilin Liao

    DFT tool for studying heterogeneous catalysis

  8. 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...

  9. Density of states bottleneck

    Closed | Responses: 0

    Can someone please explain to me the concept of density of states bottleneck.

    Thank you



  10. 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 1-Click

  11. ECE 606 Lecture 5: Density of States

    27 Sep 2012 | | Contributor(s):: Gerhard Klimeck

  12. Carrier Concentration

    13 Jun 2012 | | Contributor(s):: Stephanie Michelle Sanchez, Ivan Santos, Stella Quinones

    Calculate the carrier concentration for a semiconductor material as a function of doping and temperature.

  13. ECE 656 Lecture 41: Transport in a Nutshell

    20 Dec 2011 | | Contributor(s):: Mark Lundstrom

  14. ECE 656 Lecture 3: Density of States

    29 Aug 2011 | | Contributor(s):: Mark Lundstrom

    Outline:Density of statesExample: grapheneDiscussionSummary

  15. Lecture 10: Case study-Near-equilibrium Transport in Graphene

    19 Aug 2011 | | Contributor(s):: Mark Lundstrom

    Near-equilibrium transport in graphene as an example of how to apply the concepts in lectures 1-8.

  16. Discussion Session 1 (Lectures 1a, 1b and 2)

    08 Sep 2010 | | Contributor(s):: Supriyo Datta

  17. Lecture 2: Quantum of Conductance: Resistance and uncertainty

    08 Sep 2010 |

  18. Local density of states

    09 Apr 2010 | | Contributor(s):: Saumitra Raj Mehrotra, Gerhard Klimeck

    The concept of general density of states (DOS) in devices is, by definition, spatially invariant. However, in the case of inhomogeneous materials or in quantum confined structures, the density of states can be resolved in space. This is known as local density of states, or LDOS. …

  19. Nanoelectronic Modeling Lecture 24: NEMO1D - Incoherent Scattering

    02 Mar 2010 | | Contributor(s):: Gerhard Klimeck

    Incoherent processes due to phonons, interface roughness and disorder had been suspected to be the primary source of the valley current of resonant tunneling diodes (RTDs) at the beginning of the NEMO1D project in 1994. The modeling tool NEMO was created at Texas Instruments to fundamentally...

  20. ECE 656 Lecture 4: Density of States - Density of Modes

    10 Sep 2009 | | Contributor(s):: Mark Lundstrom

    Outline:Density of states Example: graphene Density of modes Example: graphene Summary