The CoMET capstone project consists of developing a tutorial module, which presents an example of DFT or related numerical quantum methods.  The modules are intended to serve in our DFT-enabled quantum courses, as examples or as the basis for a project assignment.  The modules may also serve to help future students learn how to carry out and assess various common DFT applications.  The capstone project is mandatory for all funded trainees to complete before graduating, and encouraged for all unfunded trainees.  Going forward, trainees should complete the capstone project within a year after finishing the DFT course sequence, though earlier or later timing is also possible.

  1. Debye Tutorial by Cassie Marker (https://sites.psu.edu/cmnrtcapstone/First-principles calculations based on Density Functional Theory can be used to calculate the equilibrium properties of metals at 0 K. The Debye-Gruneisen model is then a computationally efficient way to obtain the finite temperature properties and thermochemical data of phases that are unstable or hard to obtain experimentally.

2. Ion Adsorption Tutorial by Ian Mccrum (http://sites.psu.edu/itmnrtcapstone/) Density functional theory can be used to model ion specific adsorption in an electrochemical environment, important for understanding the thermodynamics and kinetics of electrocatalytic reactions.This tutorial outlines how to use DFT to calculate the change in free energy and the equilibrium potential for adsorption. The effects of electric field and near-surface solvation are discussed.  

3. Visualizing Spin Density of a Hydrated Electron Tutorial by Kate Penrod (http://sites.psu.edu/penrodcapstone/Despite seven decades of research on solvated electrons, the structure of e(aq) remains somewhat elusive. In this tutorial, DFT is employed to visualize the electronic spin density of e(aq). After mastering this tutorial, the reader will be able to: a) set up a spin density calculation in Jaguar, b) plot the corresponding spin density using Maestro, c) manipulate the isosurface by changing the isovalue. 

4. Constrained Density Functional Theory with NWChem Tutorial by Max Burgess (http://sites.psu.edu/burgesscomemetcapstone/The purpose of this tutorial is to educate students who have some background in computational research on the use of the NWChem software package for constrained density functional theory (CDFT) calculations. CDFT improves upon regular DFT with its ability to update the exchange-correlation functional at each step of the calculation with a Lagrange multiplier that reflects the particular constraints on the system, with spin and charge being the most popular constraints placed on individual atoms, as will be seen in the example. 

5. Simulating vibronic spectra of small molecules Tutorial by Jeff Becca (http://sites.psu.edu/jbeccanrtcapstone/This tutorial will introduce the user to the NWChem and TDSpec softare in order to plot the vibronic one photon absorption (OPA) spectra of molecules. 

6. Environment-Dependent Wulff Consrtuction Tutorial by Steven Baksa (http://sites.psu.edu/smbnrtcapstone/The purpose of this tutorial is to demonstrate how to predict, calculate, and simulate the shape of a nanoparticle under a given environment. This post is geared towards undergraduate and graduate students who have a fundamental understanding of density functional theory (DFT).