-
DFT Results Explorer
17 Feb 2021 | Contributor(s):: Saaketh Desai, Juan Carlos Verduzco Gastelum, Daniel Mejia, Alejandro Strachan
Use visualization tools to explore correlations in a DFT simulation results database
-
Machine Learning Force Field for Materials
Tools | 25 Jan 2021 | Contributor(s):: Chi Chen, Yunxing Zuo
Machine learning force field for materials
-
Machine Learning Framework for Impurity Level Prediction in Semiconductors
Online Presentations | 15 Dec 2020 | Contributor(s):: Arun Kumar Mannodi Kanakkithodi
In this work, we perform screening of functional atomic impurities in Cd-chalcogenide semiconductors using high-throughput computations and machine learning.
-
chq Zhang
https://nanohub.org/members/309466
-
Machine Learning Defect Behavior in Semiconductors
Tools | 10 Nov 2020 | Contributor(s):: Arun Kumar Mannodi Kanakkithodi, Rushik Desai (editor)
Develop machine learning models to predict defect formation energies in chalcogenides
-
Bakhtiyor Rasulev
https://nanohub.org/members/305866
-
Simulating Electronic Properties of Materials Using Ab Initio Modeling with SIESTA on nanoHUB.org
Online Presentations | 08 Oct 2020 | Contributor(s):: Lan Li
The simulation tool featured in this presentation is MIT Atomic-Scale Modeling Toolkit.
-
Machine Learning in Materials - Center for Advanced Energy Studies and Idaho National Laboratory
Presentation Materials | 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
Papers | 04 Aug 2020 | Contributor(s):: Avinash Prakash
In resemblance of the mechanically-controlled break junction, we considered the molecule 1,4-benzenedithiol (1,4-BDT) making ohmic contacts with gold in three distinct configurations of the gold electrodes. Simulations of non-equilibrium charge transport within density functional theory,...
-
Ken-Ming Lin
https://nanohub.org/members/295017
-
Priyanka Raju Angarkhe
https://nanohub.org/members/294700
-
Jobeth Gazmen Martecio
https://nanohub.org/members/292742
-
Gaurav Arora
https://nanohub.org/members/287812
-
Dr Mohan L Verma
Dr. Mohan Lal Verma is well-known physicist and material scientist, having pioneered work on computational material modelling in India.He is currently working as Professor and Head of the...
https://nanohub.org/members/285601
-
Mostafa Ebied
https://nanohub.org/members/283239
-
Rohit Goswami
https://nanohub.org/members/282063
-
ME 697R Lecture 5.5A: First Principles Method - Development of Empirical Interatomic Potentials using DFT I
Online Presentations | 18 Feb 2020 | Contributor(s):: Xiulin Ruan
-
Engineering the Quantum Optical Frequency Comb: From Spectral to Spatial?
Online Presentations | 28 Jan 2020 | Contributor(s):: Olivier Pfister
-
Aleksander Joachim Tomanek
https://nanohub.org/members/274940
-
A Python Script for Siesta Structure/Coordinate Block Generation
Downloads | 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.