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DFT lessons for IGERT PhD students

These lessons aim to teach the PhD students with experimental background running first principles electronic structure calculations. After taking the short courses and practicing example calculations, the students can obtain DFT results for simple model systems related to their current experiments. More importantly, it can provide the students basic knowldege of first principles calculations, help them pursuing more calculation background in their career or collaborating with theorist in the future. 

You can download the slides for Lesson 3 (VASP) and Lesson 4 (Gaussian) by clicking the images

Lesson 1. What can calculations do and how to choose program

Jan. 4th 2011; May 8th 2012


The general first principles methods are shown, including the exchange-correlation functionals, the basisi sets and major capabilities in calculating properties of molecules and solid state materials. Instead of going through all the details, I aim at introducing the game-defining concepts. 

Lesson 2. From lab to desktop: project discussions

Jan. 11 2011; May 15 2012


A seminar of research projects of IGERT students, concentrating on how calculations can help. The selected students will introduce the background and issues of their on-going research projects. Together with all the students, we try to identify the issues that calculations can help and set up effective models to tackle them with properly chosen programs. 

Lesson 3. Running VASP: a solid state program
Jan. 18 2011; May 22 2012


Using example systems, we show step by step how to set up calculations using VAPS and how to analyze the results. The students who are interetsed at using solid state electronic structure programs, are encouraged to initiate compuattional approach in their research. 

Lesson 4. Running Gaussian: a quantum chemistry program

Jan. 25 2011; May 29 2012


For those who are interested at learning quantum chemistry calculations for molecules, we show step by step how to set up calculations using Gaussain and how to analyze the results. Later on, students who are interested can pursue their own calculations in their research. 

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