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Computational Mathematics: Role, Impact, Challenges
Online Presentations | 20 Dec 2007 | Contributor(s):: Juan C. Meza
This presentation was one of 13 presentations in the one-day forum, "Excellence in Computer Simulation," which brought together a broad set of experts to reflect on the future of computational science and engineering.
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Excellence in Computer Simulation
Workshops | 19 Dec 2007 | Contributor(s):: Mark Lundstrom, Jeffrey B. Neaton, Jeffrey C Grossman
Computational science is frequently labeled as a third branch of science - equal in standing with theory and experiment, and computational engineering is now an essential component of technology development and manufacturing. The successes of computational science and engineering (CSE) over the...
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MCW07 Electronic Level Alignment at Metal-Molecule Contacts with a GW Approach
Online Presentations | 05 Sep 2007 | Contributor(s):: Jeffrey B. Neaton
Most recent theoretical studies of electron transport in single-molecule junctions rely on a Landauer approach, simplified to treat electron-electron interactions at a mean-field level within density functional theory (DFT). While this framework has proven relatively accurate for certain systems,...
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MCW07 Modeling Charging-based Switching in Molecular Transport Junctions
Online Presentations | 23 Aug 2007 | Contributor(s):: Sina Yeganeh, Misha Galperin, Mark Ratner
We will discuss several proposed explanations for the switching and negative differential resistance behavior seen in some molecular junctions. It is shown that a proposed polaron model is successful in predicting both hysteresis and NDR behavior, and the model is elaborated with image charge...
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The Basics of Quantum Monte Carlo
Online Presentations | 15 Jun 2007 | Contributor(s):: Lucas Wagner, Jeffrey C Grossman, Jeffrey B. Neaton
Quantum Monte Carlo is a highly accurate method to approximately solve the Schrodinger equation. I explain quantum Monte Carlo in a way that should be accessible to someone who is somewhat familiar with quantum mechanics. The discussion is mostly conceptual.Lucas Wagner is a postdoctoral...
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QWalk Quantum Monte Carlo Tutorial
Tools | 15 Jun 2007 | Contributor(s):: Lucas Wagner, Jeffrey C Grossman, Jeffrey B. Neaton, Ian Michael Rousseau
An accurate method to calculate the many body ground state of electrons
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Finite Size Scaling and Quantum Criticality
Online Presentations | 09 May 2007 | Contributor(s):: Sabre Kais
The study of quantum phase transitions, which are driven by quantum fluctuations as a consequence of Heisenberg's uncertainty principle, continues to be of increasing interest in the fields of condensed matter and atomic and molecular physics. In this field we have established an analogy between...
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Molecular Workbench: An Interface to the Molecular World
Downloads | 25 Jun 2006 | Contributor(s):: Charles Xie
The Molecular Workbench software is a free, open-source modeling and authoring program specifically designed for use in science education. Powered by a set of real-time molecular simulation engines that compute and visualize the motion of particles interacting through force fields, in both 2D and...
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Edmund Moses Ndip
https://nanohub.org/members/14341
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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
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MolSSI Python Data and Scripting
Courses|'
20 Apr 2022
The MolSSI Python Data and Scripting hands-on course is designed for students who are currently involved in, or planning to start computational chemistry research.
https://nanohub.org/courses/MolSSI_Python
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Montana Tech Materials
Groups
https://nanohub.org/groups/mtm
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NCN Undergraduate Research Experience Group (2017)
Groups
This is a private group for the students, mentors and faculty participating in the NCN URE program, summer 2017.
https://nanohub.org/groups/ncnure2017
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New Mexico State University
Groups
https://nanohub.org/groups/nmsu
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The Molecular Sciences Software Institute
Groups
https://nanohub.org/groups/molssi