Tutorials

This page contains some tutorials that I started while a postdoc at Stanford University. We'd also like to bring you some new tutorials about how to run TeraChem shortly. In the meantime, I'll be posting some elective slides that cover the basics of force fields and electronic structure (density functional theory, wave function theory....). Please let us know what you think (the 'fun' link in the menubar above)!

Nudged elastic band
Tuesday, July 26, 2011
The nudged elastic band approach for identifying transition-states is implemented in Quantum-ESPRESSO and in the latest version, 4.3.1 (as of initial writing, check back for revised instructions), it can be driven by electronic structure results from either CP or PWscf.  A basic example of how to... (read more)
Quick tip: Constraining molecular coordinates
Tuesday, July 12, 2011
Have you ever run a relaxation or a path optimization technique (e.g. nudged elastic band or string metadynamics) on an isolated system only to find that you were getting spurious answers arising from rotation or translation of your system? Have you ever wanted to fix one part of your molecule and... (read more)
Hubbard U for multiple sites
Tuesday, June 28, 2011
This tutorial is suited to those interested in carrying out DFT+U calculations on a system with multiple transition-metal sites.  If, instead, you are only concerned with single-site complexes, check out the original tutorial on calculating the Hubbard U. You may wish to revisit the single-site U... (read more)
Visualizing molecular orbitals
Tuesday, June 14, 2011
After we’ve completed a few simulations, it can be very useful to visualize the electronic structure of our system.  In Quantum-ESPRESSO, the wavefunctions we collect at the end of a calculation can be postprocessed for visualization of a number of properties including: the total density, spin... (read more)
Calculating the Hubbard U
Tuesday, May 31, 2011
If you you think you might be interested in carrying out DFT+U calculations on a system, this tutorial is tailor made for you.     Background: Recall, the DFT+U functional, as implemented in Quantum-ESPRESSO[1] corresponds to an additional term of the form: The use of this functional form is... (read more)
All about the tutorials
Tuesday, May 24, 2011
Welcome to a new tutorial series that I have put together about using Quantum-ESPRESSO for quantum chemistry applications.  These tutorials will be focused primarily on using PWscf for applications near and dear to my heart - transition-metal complexes.  However, some of the tutorials will also... (read more)

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About Us

The Kulik group focuses on the development and application of new electronic structure methods and atomistic simulations tools in the broad area of catalysis.

Our Interests

We are interested in transition metal chemistry, with applications from biological systems (i.e. enzymes) to nonbiological applications in surface science and molecular catalysis.

Our Focus

A key focus of our group is to understand mechanistic features of complex catalysts and to facilitate and develop tools for computationally driven design.

Contact Us

Questions or comments? Let us know! Contact Dr. Kulik: