
Machine Learning in Materials  Center for Advanced Energy Studies and Idaho National Laboratory
24 Sep 2020   Contributor(s):: Alejandro Strachan
his handson tutorial will introduce participants to modern tools to manage, organize, and visualize data as well as machine learning techniques to extract information from it. ...

Transition to Atomic Wire Electrode Actuates Goldthiol Spin Valve
04 Aug 2020   Contributor(s):: Avinash Prakash, Peeyush Agarwal, Elif Ertekin
Noting the employment of the BornOppenheimer approximation and the neglection of inelastic scattering events, simulations of nonequilibrium charge transport within densityfunctional theory detect variations in the probability of transmission which depend upon the magnetic state of the...

KenMing Lin
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Priyanka Raju Angarkhe
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Jobeth Gazmen Martecio
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Dr Mohan L Verma
Dr. Mohan Lal Verma is wellknown physicist and material scientist, having pioneered work on computational material modelling in India.He is currently working as Professor and Head of the...
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Rohit Goswami
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ME 697R Lecture 5.5A: First Principles Method  Development of Empirical Interatomic Potentials using DFT I
18 Feb 2020   Contributor(s):: Xiulin Ruan

Engineering the Quantum Optical Frequency Comb: From Spectral to Spatial?
28 Jan 2020   Contributor(s):: Olivier Pfister

Aleksander Joachim Tomanek
https://nanohub.org/members/274940

A Python Script for Siesta Structure/Coordinate Block Generation
06 Jan 2020   Contributor(s):: Kamalpreet Singh
Siesta Structure/Coordinate Block Generation This script will read a .xyz file and prepare a coordinate file for Siesta. The coordinate block can be copied directly to the clipboard or saved as a text file.

A Python Script For Energy Diagram Generation (CP2K NEB)
16 Dec 2019   Contributor(s):: Kamalpreet Singh, Oleksandr Voznyy
This python script utilizes the .ener file generated by an NEB calculation performed in CP2K (quantum chemistry and solidstate physics software package) to generate the corresponding energy diagram alongside the appropriate raw data.

BCC or FCC lengths are not equal
Closed  Responses: 2
Hello,
While generating FCC or BCC SQS structure the lattice parameter are not exactly equal why is that? For Cubic systems, it should be equal?
I went through your code...
https://nanohub.org/answers/question/2216

Yang Hu
https://nanohub.org/members/260238

Binding and electronic structure of Si with density functional theory
12 Jul 2019   Contributor(s):: David M Guzman, Alejandro Strachan
In this tutorial you will use density functional theory to explore:Binding energy of crystalline siliconElectronic structure, development of its band structureExplore the development of the bandgap

Suprit Chaudhari
I am a final year undergraduate student of Engineering Physics at the Indian Institute of Technology (IIT), Guwahati. I am interested in Nanotechnology and machine learning.
https://nanohub.org/members/224852

Thomas A Manz
Tom Manz is a Chemical & Materials Engineering faculty at New Mexico State University. His research group develops new computational chemistry methods and physical interaction models. He is the...
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3 min. Research Talk: Computational Catalysis  Creating a UserFriendly Tool for Research and Education
31 Jan 2019   Contributor(s):: Kevin Greenman
Heterogeneous catalysis is used in a significant portion of production processes in the industrialized world, which makes maximizing the efficiency of catalysts a high priority. However, the immense number of candidates for new catalysts precludes the possibility of testing all of them by...

Ranit Roy
https://nanohub.org/members/217984

Learning Module: Band Structure for Pure and Doped Silicon
10 Dec 2018   Contributor(s):: Peilin Liao
In this lab, students will learn to perform online density functional theory (DFT) simulations to compute band structures and density of states (DOS) for pure and doped Si using the DFT Material Properties Simulator available on nanoHUB. The students will work with crystalline pure and doped...