Machine Learning in Materials - Center for Advanced Energy Studies and Idaho National Laboratory
24 Sep 2020 | | Contributor(s):: Alejandro Strachan
his hands-on 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 Gold-thiol Spin Valve
04 Aug 2020 | | Contributor(s):: Avinash Prakash, Peeyush Agarwal, Elif Ertekin
Noting the employment of the Born-Oppenheimer approximation and the neglection of inelastic scattering events, simulations of non-equilibrium charge transport within density-functional theory detect variations in the probability of transmission which depend upon the magnetic state of the...
Priyanka Raju Angarkhe
Jobeth Gazmen Martecio
Dr Mohan L Verma
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
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 solid-state physics software package) to generate the corresponding energy diagram alongside the appropriate raw data.
BCC or FCC lengths are not equal
Closed | Responses: 2
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...
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
Thomas A Manz
3 min. Research Talk: Computational Catalysis - Creating a User-Friendly 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...
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...