Tags: ab initio

Description

A calculation that relies on basic and established laws of nature without additional assumptions or special models. Also see 1st principles.

All Categories (1-20 of 59)

  1. Austine Francisco Fernando

    https://nanohub.org/members/293181

  2. DFT-LDA Helium

    06 Dec 2018 | | Contributor(s):: Dongsheng Wen, Alejandro Strachan

    Calculate ground state energy of Helium atom with DFT.

  3. Ruqian Wu

    https://nanohub.org/members/212824

  4. Samuel Gallego Parra

    https://nanohub.org/members/197165

  5. Dongsheng Wen

    https://nanohub.org/members/184482

  6. Kenji Tsuruta

    https://nanohub.org/members/155461

  7. 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.

  8. ab initio simulations with ORCA

    28 Jul 2015 | | Contributor(s):: nicolas onofrio, Alejandro Strachan

    ab initio and density functional theory calculations dedicated to molecular systems

  9. 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.

  10. 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.

  11. Nobuaki Nagao

    https://nanohub.org/members/111904

  12. 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...

  13. Kapil Adhikari

    https://nanohub.org/members/91449

  14. 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

  15. Majid Mortazavi

    https://nanohub.org/members/89172

  16. 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

  17. 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)...

  18. 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.

  19. 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

  20. 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