Tags: computational science/engineering

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  1. Teaching and Learning with the MIT Atomic Scale Modeling Toolkit's Classical and Quantum Atomic Modeling Applications

    23 Dec 2022 | | Contributor(s):: Enrique Guerrero

     We will perform molecular dynamics computations using LAMMPS, simple Monte Carlo simulations including the Ising model, and run quantum chemistry and density functional theory computations.

  2. 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.

  3. 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...

  4. A Condensed Matter Physics class and a Course-Based Undergraduate Research Experience (CURE) with the MIT Atomic-Scale Modeling Toolkit

    07 Nov 2022 | | Contributor(s):: David Strubbe

    In this presentation, Dr. Strubbe will discuss how he has been using the MIT Atomic-Scale Modeling Toolkit as a part of his undergraduate and graduate class on condensed matter physics. In discussion sections, simulations are performed to illustrate concepts like covalent bonding,...

  5. Density Functional Theory: Introduction and Applications

    07 Nov 2022 | | Contributor(s):: André Schleife

    In this webinar, Dr. Schleife will briefly outline the fundamentals of DFT, and demonstrate how to use Quantum Espresso in nanoHUB to compute electronic structure, electronic densities of state, total energies, and bulk modulus for example materials.

  6. Microstructure Modeling with OOF2 and OOF3D

    26 Aug 2022 | | Contributor(s):: Andrew Reid, Stephen Langer

    The OOF object-oriented finite element software, developed at the National Institute of Standards and Technology, provides an interactive FEM tool which packages sophisticated mathematical capabilities with a user-interface that speaks the language of materials science...

  7. CompuCell3D - Capillary without Gravity

    29 Jun 2022 | | Contributor(s):: Pedro Cenci Dal Castel

    2D Cellular Potts Model simulation on capillary to demonstrate contact energy effects

  8. Paul Borzel


  9. MIT Atomic-Scale Modeling Toolkit

    15 Jan 2008 | | Contributor(s):: daniel richards, Elif Ertekin, Jeffrey C Grossman, David Strubbe, Justin Riley, Enrique Guerrero

    Tools for Atomic-Scale Modeling

  10. Mark Knackstedt

    Mark Knackstedtis Professor at the Department of Applied Mathematics at the Australian National University (ANU). He received his BSc degree at Columbia University and PhD in Chemical Engineering...


  11. Stories from the NNI: A Platform to Share Nano Simulation Tools - A Conversation with Gerhard Klimeck

    13 Jan 2020 | | Contributor(s):: Gerhard Klimeck, Lisa Friedersdorf

    In this episode of Stories from the NNI, Lisa Friedersdorf, Director of the National Nanotechnology Coordination Office, speaks with Gerhard Klimeck, Professor of Electrical and Computer Engineering at Purdue University and Director of nanoHUB, about an online platform that shares modeling and...

  12. Citrine Tools for Materials Informatics

    02 Dec 2019 | | Contributor(s):: Juan Carlos Verduzco Gastelum, Alejandro Strachan

    Jupyter notebooks for sequential learning in the context of materials design. Run your own models, explore various methods and adapt the notebooks to your needs.

  13. Adolfo Catral Sanabria

    My education is in computer science, mathematics and linguistics principally, but I am a Cross Field Researcher; I use mathematics and my other knowledge to study many fields.


  14. Feb 25 2019

    Software Productivity and Sustainability for CSE and Data Science

    The SIAM CSE conference seeks to enable in-depth technical discussions on a wide variety of major computational efforts on large-scale problems in science and engineering, foster the...


  15. Oct 03 2018

    Frontiers In Education (FIE) 2018 Conference

    The 48th Annual Frontiers in Education (FIE) Conference is a major international conference focusing on educational innovations and research in engineering and computing education. The theme for...


  16. Jay Helliwell


  17. Ivan C. Christov

    Ivan Christov received his Ph.D. in Engineering Sciences and Applied Mathematics from Northwestern University. Subsequently, he was awarded an NSF Mathematical Sciences Postdoctoral Research...


  18. Marijan Beg


  19. Muhammad Bilal

    Bilal’s research focuses on data-driven solutions for the environmental and health impact assessment of engineered nanomaterials (ENMs) using advanced machine learning/data mining and simulation...


  20. Lorena A Barba