Tags: ab initio

Resources (1-20 of 39)

  1. 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.

  2. 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.

  3. 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.

  4. 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...

  5. 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)...

  6. 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.

  7. 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.

  8. 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.

  9. 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.

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

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

  11. 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...

  12. nanoMATERIALS SeqQuest DFT

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

    DFT calculations of materials

  13. ABINIT: First-Time User Guide

    09 Jun 2009 | | Contributor(s):: Benjamin P Haley

    This first-time user guide provides an introduction to using ABINIT on nanoHUB. We include a very brief summary of Density Functional Theory along with a tour of the Rappture interface. We discuss the default simulation (what happens if you don't change any inputs, and just hit "simulate") as...

  14. Real space first-principles semiempirical pseudopotentials for Fe/MgO/Fe

    03 Dec 2008 | | Contributor(s):: Kirk Bevan

    A set of semiempirical pseudopotentials for the atomistic modeling of Fe/MgO/Fe tunnel junctions. See the attached document for a full description of their derivation and the modeling approach.Document Abstract:We present a real space density functional theory (DFT) localized basis set...

  15. MSE 597G Lecture 6: Interatomic potentials III

    12 Nov 2008 | | Contributor(s):: Alejandro Strachan

    Reactive force fields,Parameterization of interatomic potentials

  16. Northwestern University Initiative for Teaching Nanoscience

    12 Aug 2008 | | Contributor(s):: Baudilio Tejerina

    This package allows users to study and analyze of molecular properties using various electronic structure methods.

  17. ABINIT

    13 May 2004 | | Contributor(s):: Amritanshu Palaria, Xufeng Wang, Benjamin P Haley, Matteo Mannino, Gerhard Klimeck

    Run the community code ABINIT for electronic structure calculations under density functional theory through a convenient graphical user interface

  18. Theoretical Electron Density Visualizer

    01 Jul 2008 | | Contributor(s):: Baudilio Tejerina

    TEDVis calculates and displays 3D maps of molecular ED and its derivatives from the wave function.

  19. BNC Annual Research Review: An Introduction to PRISM and MEMS Simulation

    04 Jun 2008 | | Contributor(s):: Jayathi Murthy

    This presentation is part of a collection of presentations describing the projects, people, and capabilities enhanced by research performed in the Birck Center, and a look at plans for the upcoming year.

  20. Dynamics of Quantum Fluids: Path integral and Semiclassical Methods

    21 May 2008 | | Contributor(s):: Nancy Makri

    The interplay of many-body nonlinear interactions and quantum mechanical effects such as zero-point motion or identical particle exchange symmetries lead to intriguing phenomena in low-temperature fluids, some of which remain poorly understood. Recent advances in theory and methodology have...