Non Bulk Structure Calculations Using Codes

Adsorption Energy and Surface Energy Obtained through Slab Structure

The last weekly tip #9 described how to model a surface with a slab structure under periodic boundary condition and how to create an adsorption str…

Surface Structures

If you decide which system will be simulated, you need to prepare a model to be used for calculation. To simulate a homogeneous bulk system, use pe…

OpenMD Code

In this example, we’ll build a gold nanoparticle and equilibrate it to a temperature of 300K. In future posts, we’ll add ligands and solvent to t…

OpenMD Code

This example will walk you through how to build an icosahedral gold nanoparticle and equilibrate the system to 250K. Here we will be building an ico…

OpenMD Code

What is OpenMD? OpenMD is an open source molecular dynamics engine which is capable of efficiently simulating liquids, proteins, nanoparticles, int…

Vesta Tool

Prof. Heather J. Kulik Apr 23, 2013 tutorials In order to study systems relevant to heterogeneous catalysis, extended supercells of slabs of bul…

Creating Structures

When performing electronic structure calculations on complex systems, you prefer to do this on systems with as few atoms as possible. …