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Tutorial 7: VASP Calculations With Model Solvation

1 Neerav Kharche Chemistry Department, Brookhaven National Laboratory Worhshop on Theory and Computation for Interface Science and Catalysis: Fundamentals, Research and Hands on Engagement using VASP Nov. 3 7, 2014 Tutorial 7: VASP Calculations With Model Solvation 2 Outline Solvated systems Explicit vs. implicit solvent models VASP implicit solvent Model Hands-on examples - H2O molecule - Acetamide molecule - GaN surface 3 Solvated Systems Finite systems Solvated molecules Homogeneous catalysis, biological systems, etc. Quantum chemistry codes - Gaussian, Q-Chem, GAMESS, etc. - Solvation studies routinely done for finite molecular systems Extended systems Solid-liquid interfaces Heterogeneous catalysis Batteries, fuel cells, photoelectrochemical cells, etc.

- Perform vacuum calculation - Wait for vacuum calculation to finish - Perform solvent calculation ! Finally, use total energies from OSZICAR files to calculate solvation energy Extended (periodic) system GaN slab Finite molecular systems Water Acetamide >cd’ vac&& qsub’vpbs.com’ > cp’WAVECAR../sol’ > cd sol && qsub vpbs.com

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