Tags: DFT

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  1. Marius Stan

    https://nanohub.org/members/156713

  2. MCW07 Exploring Trends in Conductance for Well-Defined Single Molecule Circuits

    04 Apr 2009 | | Contributor(s):: Mark S Hybertsen

    In our recent research, we have been able to measure and characterize the impact of intrinsic molecular properties on the conductance of single molecule circuits formed with amine-gold linkages. In this talk, I will review the experiments and the physical picture of the junction based on the...

  3. MSE 498 Lesson 6: DFT

    17 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., Thermo-Calc), finite...

  4. MSE 498 Lesson 7: DFT

    17 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., Thermo-Calc), finite...

  5. MSE 498 Lesson 8: DFT

    17 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., Thermo-Calc), finite...

  6. MSE 498 Lesson 9: DFT

    17 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., Thermo-Calc), finite...

  7. Muhammad Usman

    Muhammad Usman was graduated from the Electrical & Computer Engineering Department of Purdue University in August 2010. His PhD thesis was theoretical modelling and simulations of InGaAs/GaAs...

    https://nanohub.org/members/9702

  8. Multiscale Modeling of Graphene-Metal 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 two-dimensional materials. In this talk we focus on an approach to multiscale modeling of graphene- metal contacts, considering both...

  9. Jun 26 2016

    nanoHUB Materials Simulation Workshop

    U236·SUNDAY WORKSHOP: Enhancing Student Learning of Atomic Structure and Properties with nanoHUB Simulation Tools - Constructing Concepts from the Bottom...

    https://nanohub.org/events/details/1472

  10. nanoMATERIALS SeqQuest DFT

    04 Feb 2008 | | Contributor(s):: Ravi Pramod Kumar Vedula, Greg Bechtol, Benjamin P Haley, Alejandro Strachan

    DFT calculations of materials

  11. NEMO5 and 2D Materials: Tuning Bandstructures, Wave Functions and Electrostatic Screening

    18 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...

  12. Nicolas Torres

    https://nanohub.org/members/68656

  13. Optical Absorption in B13 Cluster: A Time-dependent Density Functional Approach

    19 Feb 2013 | | Contributor(s):: Ravindra L Shinde, Meenakshi Tayade

    The linear optical absorption spectra of three isomers of planar boron cluster B13 are calculated using time dependent spin-polarized density functional approach. The geometries of these cluster are optimized at the B3LYP/6-311+G* level of theory. Even though the isomers are almost degenerate,...

  14. OQMD: The Open Quantum Materials Database

    Collections | 03 Nov 2016 | Posted by Tanya Faltens

    https://nanohub.org/groups/materials/collections/materials-science-reference-data

  15. Quang Nguyen

    https://nanohub.org/members/28087

  16. Ripples and Warping of Graphene: A Theoretical Study

    19 May 2010 | | Contributor(s):: Umesh V. Waghmare

    We use first-principles density functional theory based analysis to understand formation of ripples in graphene and related 2-D materials. For an infinite graphene, we show that ripples are linked with a low energy branch of phonons that exhibits quadratic dispersion at long wave-lengths. Many...

  17. Roman Nazarov

    https://nanohub.org/members/69136

  18. Salman Arham

    https://nanohub.org/members/84904

  19. Si band structure sequence

    Collections | 30 Oct 2016 | Posted by Tanya Faltens

    https://nanohub.org/groups/materials/collections/saved-materials-science-runs

  20. Tight Binding Parameters by DFT mapping

    12 Sep 2012 | | Contributor(s):: Yaohua Tan, Michael Povolotskyi, Tillmann Christoph Kubis, Yu He, Zhengping Jiang, Timothy Boykin, Gerhard Klimeck

    The Empirical Tight Binding(ETB) method is widely used in atomistic device simulations. The reliability of such simulations depends very strongly on the choice of basis sets and the ETB parameters. The traditional way of obtaining the ETB parameters is by fitting to experiment data,or critical...