Tags: quantum chemistry

All Categories (1-20 of 41)

  1. Abhisek kole

    http://nanohub.org/members/130541

  2. Abhisek Kole

    http://nanohub.org/members/149754

  3. 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...

  4. Allan Maple Oliveira

    http://nanohub.org/members/57468

  5. Baudilio Tejerina

    Since November 2004, Baudilio Tejerina manages the computer facilities of the Theory Group in the Department of Chemistry at Northwestern University. After receiving his PhD in Physical Chemistry...

    http://nanohub.org/members/8744

  6. Calculating Resonances Using a Complex Absorbing Potential

    13 Mar 2008 | | Contributor(s):: Robin Santra

    The Siegert (or Gamow) wave function associated with a resonance state is exponentially divergent at large distances from the scattering target. A complex absorbing potential (CAP) provides a computationally simple and efficient technique for calculating the complex Siegert energy of a resonance...

  7. Carbon Nanotube Fracture

    PDF document: nanotubes.pdf Due to their mechanical properties, carbon nanotubes (CNTs) hold promise as nanoreinforcements in a variety of composites. As a result, numerous theoretical and...

    http://nanohub.org/wiki/CarbonNanotubeFracture

  8. Christopher Browne

    http://nanohub.org/members/95196

  9. Christopher J O'Brien

    http://nanohub.org/members/68452

  10. CNDO/INDO

    09 Oct 2007 | | Contributor(s):: Baudilio Tejerina, Jeff Reimers

    Semi-empirical Molecular Orbital calculations.

  11. Computational Nanoscience, Lecture 4: Geometry Optimization and Seeing What You're Doing

    13 Feb 2008 | | Contributor(s):: Jeffrey C Grossman, Elif Ertekin

    In this lecture, we discuss various methods for finding the ground state structure of a given system by minimizing its energy. Derivative and non-derivative methods are discussed, as well as the importance of the starting guess and how to find or generate good initial structures. We also briefly...

  12. Dynamics on the Nanoscale: Time-domain ab initio studies of quantum dots, carbon nanotubes and molecule-semiconductor interfaces

    31 Jan 2008 | | Contributor(s):: Oleg Prezhdo

    Device miniaturization requires an understanding of the dynamical response of materials on the nanometer scale. A great deal of experimental and theoretical work has been devoted to characterizing the excitation, charge, spin, and vibrational dynamics in a variety of novel materials, including...

  13. ECE 495N F07 Homework 1 (Lectures 1-6)

    17 Oct 2007 | | Contributor(s):: Saptarshi Das

  14. Facio

    25 May 2008 | | Contributor(s):: Masahiko Suenaga

    Facio is a 3D-graphics program for molecular modeling and visualization of quantum chemical calculations(GAMESS and Gaussian).It is a GUI for FMO (Fragment MO) calculation. Selected features include:(1) From a PDB file, create GAMESS/FMO input with 4 mouse clicks.(2) Manual fragmentation for the...

  15. Forces That Govern Life: On the Way to Understanding Intermolecular Interactions

    19 Jul 2017 | | Contributor(s):: Lyudmila V. Slipchenko

    This talk will overview our recent work on the Effective Fragment Potential (EFP) method. EFP is a model potential designed for describing non-covalent interactions. The absence of fitted parameters and a natural partitioning of the interaction energy into Coulomb, polarization, dispersion, and...

  16. Francesco Evangelista

    http://nanohub.org/members/54944

  17. Francisco Murphy

    Studying biochemistry and molecular biology Want to do a master

    http://nanohub.org/members/45284

  18. jesus alexis Gonzalez

    http://nanohub.org/members/161639

  19. Lecture 2: The Wigner Monte Carlo Method for Single-Body Quantum Systems

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

    In this lecture, Dr. Sellier discusses the Wigner Monte Carlo method applied to single-body quantum systems.

  20. Lecture 3: The Wigner Monte Carlo Method for Density Functional Theory

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

    In this lecture, Dr. Sellier discusses the Wigner Monte Carlo method in the framework of density functional theory (DFT).