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 61)

  1. IWCN 2021: Electronic States in 4H-SiC MOS Inversion Layers Considering Crystal Structure Using Empirical Pseudopotential Method

    15 Jul 2021 | | Contributor(s):: Sachika Nagamizo, Hajime Tanaka, Nobuya Mori

    In this study, to analyze the electronic states in 4H-SiC MOS inversion layers taking account of this feature, we described the crystal structure of 4H-SiC including the internal channel space using the empirical pseudopotential method, and we calculated the electronic states in the triangular...

  2. IWCN 2021: Ab initio Quantum Transport Simulation of Lateral Heterostructures Based on 2D Materials: Assessment of the Coupling Hamiltonians

    14 Jul 2021 | | Contributor(s):: Adel Mfoukh, Marco Pala

    Lateral heterostructures based on lattice-matched 2D materials are a promising option to design efficient electron devices such as MOSFETs [1], tunnel-FETs [2] and energy-filtering FETs [3]. In order to rigorously describe the transport through such heterostructures, an ab-initio approach based...

  3. 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

  4. Austine Francisco Fernando

    https://nanohub.org/members/293181

  5. DFT-LDA Helium

    29 Nov 2018 | | Contributor(s):: Dongsheng Wen, Alejandro Strachan

    Calculate ground state energy of Helium atom with DFT.

  6. Ruqian Wu

    https://nanohub.org/members/212824

  7. Samuel Gallego Parra

    https://nanohub.org/members/197165

  8. Dongsheng Wen

    https://nanohub.org/members/184482

  9. Kenji Tsuruta

    https://nanohub.org/members/155461

  10. 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.

  11. 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

  12. 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.

  13. 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.

  14. Nobuaki Nagao

    https://nanohub.org/members/111904

  15. 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...

  16. Kapil Adhikari

    https://nanohub.org/members/91449

  17. 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

  18. Majid Mortazavi

    https://nanohub.org/members/89172

  19. 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

  20. 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)...