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...
06 Dec 2018 | | Contributor(s):: Dongsheng Wen, Alejandro Strachan
Calculate ground state energy of Helium atom with DFT.
Electronic Structure and Transport Properties of Graphene on Hexagonal Boron Nitride
06 Dec 2018 | | Contributor(s):: Shukai Yao, Luis Regalado Bermejo, Alejandro Strachan
Graphene is a zero-bandgap conductor with high carrier mobility. It is desired to search for an opening of band structure of graphene such that this kind of material can be applied in electronic devices. Depositing hexagonal Boron Nitride (h-BN) opens a bandgap in the band structure of...
DFT Study of Anisotropic Elastic Property of LiCoO2 During Lithium Intercalation and Deintercalation Process
06 Dec 2018 | | Contributor(s):: Lingbin Meng, Alejandro Strachan
Lithium cobalt oxide (LiCoO2) is a popular cathode material of lithium-ion batteries due to its excellent electrochemical properties. In this study, the anisotropic elastic property of LiCoO2 has been studied by comparing the ratio of C11 and C33 between LiCoO2 and CoO2. As a result, the...