Tags: ab initio

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  1. Kenji Tsuruta

    https://nanohub.org/members/155461

  2. Molecular Exploration Tool

    01 Aug 2014 | | Contributor(s):: Xueying Wang, nicolas onofrio, Alejandro Strachan, David M Guzman

    The tool can display the molecule structures and run Lammps simulations.

  3. ab initio Model for Mobility and Seebeck coefficient using Boltzmann Transport (aMoBT) equation

    15 May 2015 | | Contributor(s):: Alireza Faghaninia, Joel Ager (editor), Cynthia S Lo (editor)

    ab initio electronic transport model to calculate low-field electrical mobility and Seebeck coefficient of semiconductors in Boltzmann transport framework.

  4. Lecture 4: The ab-initio Wigner Monte Carlo Method

    15 Nov 2014 | | Contributor(s):: Jean Michel D Sellier

    In this lecture, Dr. Sellier discusses the ab-initio Wigner Monte Carlo method for the simulation of strongly correlated systems.

  5. Nobuaki Nagao

    https://nanohub.org/members/111904

  6. IMA 2013 UQ: DFT-based Thermal Properties: Three Levels of Error Management

    10 Feb 2014 | | Contributor(s):: Kurt Lejaeghere

    It is often computationally expensive to predict finite-temperature properties of a crystal from density-functional theory (DFT). The temperature-dependent thermal expansion coefficient α, for example, is calculated from the phonon spectrum, and the melting temperature Tm can only be obtained...

  7. Kapil Adhikari

    https://nanohub.org/members/91449

  8. Resources for Materials Science and Engineering

    Ab initio electronic structure simulation tools ABINIT :ABINIT is a package whose main program allows to find the total energy, charge density and electronic structure of systems made...

    https://nanohub.org/wiki/MaterialScienceSimulationTools

  9. Majid Mortazavi

    https://nanohub.org/members/89172

  10. Bikash Sharma

    BIKASH SHARMA__Member__: IEEE__Life Member__: System Society of India; Indian Physical Society __ADDRESS FOR CORRESPONDENCE__Associate ProfessorDept. of Electronics & Communication Engg.Sikkim...

    https://nanohub.org/members/69395

  11. Large-scale first principles configuration interaction calculations of optical absorption in boron clusters

    07 Mar 2012 | | Contributor(s):: Ravindra L Shinde

    We have performed systematic large-scale all-electron correlated calculations on boron clustersBn (n=2–5), to study their linear optical absorption spectra. Several possible isomers of each clus-ter were considered, and their geometries were optimized at the coupled-cluster singles doubles(CCSD)...

  12. Tutorial 1: Atomistic Material Science - ab initio simulations of materials

    25 Aug 2011 | | Contributor(s):: Alejandro Strachan

    This lecture introduces first principles electronic structure calculations of materials properties.It describes the approximations made to the many-body Schrodinger equation in Hartree Fock and Density Functional Theory and numerical approximations used in computer simulations.

  13. 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...

    https://nanohub.org/wiki/LearningModuleSiliconBandstructureDFT

  14. William Ernesto Abarca

    Physics student at University of El Salvador, member of Prof. Dr. Carlos Rudamas Research Group focused in Optical Spectroscopy Applications. Working on theoretical calculations of molecules

    https://nanohub.org/members/56040

  15. 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.

  16. OPV: Large Scale Ab Initio Simulation for Charge Transport in Disordered Organic Systems

    21 Jan 2011 | | Contributor(s):: Lin-Wang Wang

    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.

  17. how to compute the potential relief of DWNT

    Closed | Responses: 0

    which tool is to be used if i want to compute the potential relief of an double wall nanotube? whats the difference between molecular dynamics simulation and ab initio calculation.

    https://nanohub.org/answers/question/671

  18. Tutorial 3: Materials Simulation by First-Principles Density Functional Theory

    14 Sep 2010 | | Contributor(s):: Umesh V. Waghmare

    This two-part lecture will provide an introduction to first-principles density functional theory based methods for simulation of materials, with a focus on determination of interatomic force constants and vibrational spectra of nano- structures and extended periodic materials.

  19. Tutorial 3b: Materials Simulation by First-Principles Density Functional Theory II

    09 Sep 2010 | | Contributor(s):: Umesh V. Waghmare

  20. Goranka Bilalbegovic

    https://nanohub.org/members/45672