
In the context of molecular dynamics, when does classical mechanics breakdown?
Closed  Responses: 0
In the context of molecular dynamics, when does classical mechanics breakdown?
I viewed a lecture and wrote down some of the main points that the professor discussed. One of them was the...
https://nanohub.org/answers/question/726

Is there a good simulation of protonneutron interaction?
Closed  Responses: 0
I have recently been exposed to several new material about quantum mechanics, and I am really interested in the atomic interaction and what new applications can be found out of it; so I was...
https://nanohub.org/answers/question/467

ABINIT: FirstTime User Guide
09 Jun 2009  Teaching Materials  Contributor(s): Benjamin P Haley
This firsttime 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...
https://nanohub.org/resources/6874

Abishek Ramdas
Masters student majoring in VLSI with interest in mathematical physics.
https://nanohub.org/members/62582

Akshay Balgarkashi
https://nanohub.org/members/87270

Alessandro Motta
https://nanohub.org/members/53317

Allan Maple Oliveira
https://nanohub.org/members/57468

Amartya Ghosh
https://nanohub.org/members/140117

Applicationdriven CoDesign: Using Proxy Apps in the ASCR Materials CoDesign Center
31 May 2012  Online Presentations  Contributor(s): Jim Belak
Computational materials science is performed with a suite of applications that span the quantum mechanics of interatomic bonding to the continuum mechanics of engineering problems and phenomenon...
https://nanohub.org/resources/14149

Ashutosh Manohar
https://nanohub.org/members/128102

Basics of Quantum Mechanics
01 Jun 2010  Teaching Materials  Contributor(s): Dragica Vasileska
Classical vs. Quantum physics, particlewave duality, postulates of quantum mechanics
https://nanohub.org/resources/9101

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...
https://nanohub.org/members/8744

Behzad Khezri
https://nanohub.org/members/85918

CNDO/INDO
29 Feb 2008  Tools  Contributor(s): Baudilio Tejerina, Jeff Reimers
Semiempirical Molecular Orbital calculations.
https://nanohub.org/resources/CNDO

Computational Nanoscience, Lecture 13: Introduction to Computational Quantum Mechanics
05 May 2008  Teaching Materials  Contributor(s): Jeffrey C Grossman, Elif Ertekin
In this lecture we introduce the basic concepts that will be needed as we explore simulation approaches that describe the electronic structure of a system.
https://nanohub.org/resources/4491

Computational Nanoscience, Lecture 20: Quantum Monte Carlo, part I
20 May 2008  Teaching Materials  Contributor(s): Elif Ertekin, Jeffrey C Grossman
This lecture provides and introduction to Quantum Monte Carlo methods. We review the concept of electron correlation and introduce Variational Monte Carlo methods as an approach to going beyond...
https://nanohub.org/resources/4564

Computational Nanoscience, Lecture 21: Quantum Monte Carlo, part II
20 May 2008  Teaching Materials  Contributor(s): Jeffrey C Grossman, Elif Ertekin
This is our second lecture in a series on Quantum Monte Carlo methods. We describe the Diffusion Monte Carlo approach here, in which the approximation to the solution is not restricted by choice...
https://nanohub.org/resources/4566

Computational Nanoscience, Lecture 4: Geometry Optimization and Seeing What You're Doing
13 Feb 2008  Teaching Materials  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 nonderivative methods are discussed, as well as the...
https://nanohub.org/resources/4035

Development of the ReaxFF reactive force fields and applications to combustion, catalysis and material failure
12 Sep 2011  Online Presentations  Contributor(s): Adri van Duin
This lecture will describe how the traditional, nonreactive FFconcept can be extended for application including reactive events by introducing bond order/bond distance concepts. Furthermore, it...
https://nanohub.org/resources/11774

Dynamics of Quantum Fluids: Path integral and Semiclassical Methods
22 May 2008  Online Presentations  Contributor(s): Nancy Makri
The interplay of manybody nonlinear interactions and quantum mechanical effects such as zeropoint motion or identical particle exchange symmetries lead to intriguing phenomena in lowtemperature...
https://nanohub.org/resources/4584