Tags: ab initio

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  1. Kenji Tsuruta


  2. Molecular Exploration Tool

    10 Dec 2015 | Tools | 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

    11 Jun 2015 | Tools | 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

    18 Nov 2014 | Online Presentations | 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


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

    02 Apr 2014 | Online Presentations | 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...


  7. Kapil Adhikari


  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...


  9. Majid Mortazavi


  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...


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

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

    We have performed systematic large-scale all-electron correlated calculations on boron clusters Bn (n=2–5), to study their linear optical absorption spectra. Several possible isomers of each...


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

    03 Nov 2011 | Online Presentations | 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...


  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...


  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


  15. OPV: Time Domain Ab Initio Studies of Organic-Inorganic Composites for Solar Cells

    31 Jan 2011 | Online Presentations | 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...


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

    31 Jan 2011 | Online Presentations | 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...


  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.


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

    14 Sep 2010 | Courses | 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...


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

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

    This lecture is part of the 2010 NCN@Purdue Summer School: Electronics from the Bottom Up. “Electronics from the Bottom Up” is an educational initiative designed to bring a new perspective...


  20. Goranka Bilalbegovic