Theory and Computation for Interface Science and Catalysis: Fundamentals, Research and Hands on Engagement using VASP

2 Nov 2014, 04:00 → 7 Nov 2014, 17:00 US/Eastern

CFN, Bldg. 735, Seminar Room (Brookhaven National Laboratory)

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During this one week workshop, students, post-doctoral researchers and more advanced researchers in the area of energy-related materials will engage directly with theoretical and computational tools that are essential in modern research projects. Lectures in the morning will frame the subject, provide perspective on key experiments used for validation and then provide an introduction to the methodology.  The afternoon will consist of a more focused tutorial on use of the method, including hands-on experience. Most of the tutorials will specifically focus on the VASP suite of tools. Tutorials will also be given for supplemental tools including kinetic modeling of reaction pathways and evolutionary algorithms for structure discovery. Hands-on experience will be supported by the CFN computational facility.  Attendees should bring their own lap-top to the workshop for access to the computational facilities and the tutorials.

 

Sunday 2 November

1 Check-In, Lap-Top Registration and Informal Dinner

Monday 3 November

2 Breakfast

Fundamentals of Electronic Structure of Materials and Density Functional Theory

Overview of materials challenges in the energy arena. Introduction to essential methodologies used to compute the properties of materials, including basics of DFT methodologies.

3 Welcome & Overview, Mark Hybertsen, BNL

4 Energy Materials Challenges, Cynthia Friend, Harvard

10:00 Break

5 Introduction to Pseudopotentials and Electronic Structure, Phil Allen, Stony Brook University

6 Introduction to Density Functional Theory, Deyu Lu, BNL

7 Lunch -- Berkner

8 Tutorial 1: Intro to Vasp Calculations for Solids, Martijn Marsman, U.Wien

15:00 Break

9 Tutorial 2: Intro to Vasp Calculations for Surfaces, Martijn Marsman, U. Wien

10 Dinner -- Berkner

Tuesday 4 November

11 Breakfast

Modeling Heterogeneous Catalysis on Surfaces and Nanomaterials

Overview of heterogeneous catalysis research and introduction to methods to bridge the pressure gap in catalysis studies. Use of DFT to model structure-chemical function relationships and linkage to kinetic studies of reaction pathways.

12 Model catalyst studies: Design principles, Jose Rodriguez, BNL

13 Emerging In-Situ Experimental Capabilities in Surface Science at the CFN, Anibal Boscoboinik, BNL

10:00 Break

14 DFT for Heterogeneous Catalysis, Ping Liu, BNL

15 Modeling Reaction Pathways, Dion Vlachos, Univ. Delaware

16 Lunch -- Berkner

17 Tutorial 3: Vasp Calculations for Reaction Pathways, Wei An, BNL

15:00 Break

18 Tutorial 4: Tools for Kinetic Modeling, Alexander Mironenko, Univ. Delaware

19 Dinner -- Berkner

Wednesday 5 November

20 Breakfast

Probing Materials through Electronic Properties

Important probes of material properties such as absorption and photoemission are based on the response to optical through x-ray photons. Accurate calculations of electronic and optical properties of materials require post-DFT methods, although more approximate approaches can predict specific trends such as core-level shifts. Use of DFT to model surface electronic properties such as work function changes and core-level shifts.

21 Analysis of Core Level Spectra, Mark Hybertsen, BNL

22 Probing Catalyst-Support Interactions Using a Combination of Experiment and Theory, Michael White, BNL & Stony Brook Univ.

10:30 Break

23 Catalyst Design with DFT, Jingguang Chen, Columbia & BNL

24 Introduction to PAW for Electronic Structure, Martijn Marsman, U. Wien

25 Lunch -- Berkner

26 Tutorial 5: Vasp Calculations for Electronic Properties and Probes of Core Levels, Mark Hybertsen, BNL

15:00 Break

27 Break-Out Time for Informal Discussions

28 Dinner -- Atlantis Aquarium, Riverhead, NY

Thursday 6 November

29 Breakfast

Modeling chemical reactions at solid/liquid interfaces

The solid-liquid interface plays an inherent role in electro and photo catalysis as well as energy storage. Illustration of the use of modern ab initio molecular dynamics approaches and solvation model approaches to this problem.

30 Materials for photocatalysis, Peter Khalifah, BNL & SBU

31 Transmission electron microscopy in atmospheric pressure liquids and gases, Eric Stach, BNL

10:15 Break

32 TiO2-Water Interface Properties, Annabella Selloni, Princeton

33 Photocatalytic Water Oxidation at the GaN-Water Interface, James Muckerman, BNL

34 Lunch -- Berkner

35 Tutorial 6: Vasp Calculations for Ab Initio Molecular Dynamics, Deyu Lu, BNL

15:15 Break

36 Tutorial 7: Vasp Calculations With Model Solvation, Neerav Kharche, BNL

37 Dinner -- Berkner

Friday 7 November

38 Breakfast

Computer-aided Material Discovery

Introduction to database and genetic algorithm approaches to materials discovery.

39 Materials discovery for catalysis, Thomas Bligaard, SLAC

10:00 Break

40 Evolutionary Algorithms for Structure Discovery, Artem Oganov, Stony Brook Univ.

41 Lunch -- Berkner

42 Tutorial 8: Intro to USPEX, Oganov Group