
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   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 discuss the default simulation (what happens if you don't change any inputs, and just hit "simulate") as...

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

Adam Marc Munder
https://nanohub.org/members/165406

Alessandro Motta
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Allan Maple Oliveira
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Amartya Ghosh
https://nanohub.org/members/140117

Applicationdriven CoDesign: Using Proxy Apps in the ASCR Materials CoDesign Center
31 May 2012   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 specific models in between. In this talk, we will review this suite and the motifs used in each of...

Ashutosh Manohar
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Avishai Barnoy
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Basics of Quantum Mechanics
01 Jun 2010   Contributor(s):: Dragica Vasileska
Classical vs. Quantum physics, particlewave duality, postulates of quantum mechanics

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

Benjamin A Zerbe
I graduated from Grove City College with a degree in Applied Physics and Computer Hardware, with a minor in computer science. I spent a significant portion of my undergraduate career engaged in...
https://nanohub.org/members/180270

Bringing Quantum Mechanics to Life: From Schrödinger's Cat to Schrödinger's Microbe
01 Nov 2016   Contributor(s):: Tongcang Li
In this talk, I will first give a brief introduction to basic concepts in quantum mechanics and the Schrödinger's cat thought experiment. I will then review developments in creating quantum superposition and entangled states and the realization of quantum teleportation. Nontrivial quantum...

CNDO/INDO
09 Oct 2007   Contributor(s):: Baudilio Tejerina, Jeff Reimers
Semiempirical Molecular Orbital calculations.

Computational Nanoscience, Lecture 13: Introduction to Computational Quantum Mechanics
30 Apr 2008   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.

Computational Nanoscience, Lecture 20: Quantum Monte Carlo, part I
15 May 2008   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 the mean field approximation. We describe briefly the SlaterJastrow expansion of the wavefunction,...

Computational Nanoscience, Lecture 21: Quantum Monte Carlo, part II
15 May 2008   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 of a functional form for the wavefunction. The DMC approach is explained, and the fixed node...

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 nonderivative methods are discussed, as well as the importance of the starting guess and how to find or generate good initial structures. We also briefly...