Density Functional Theory and Practice Course

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- “On the fly” generation of pseudopotentials in CASTEP
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Posts about H on Cu(111) (2018)
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Status of Post 1 – 2019 – Due date Feb 14
Status of Post 2 -2019 – Due date March 26
Status of Post 3 -2019 – Due date April 26
Student Posts 2018
Student Posts 2019
Syllabus
Table of Contents of Sholl & Steckel – Density Functional Theory: A Practical Introduction.

Student Posts 2019

Analysis of Platinum's Lattice Structure in Respect to Minimal Energy by Charles Bigelow
Transition state search for reaction from AA to AB stacked bilayer graphene. by Lev Krainov
Calculation of The Most Energetically Stable Surface of Copper by Charles Bigelow
Diffusion Pathways for Platinum Adatoms on a Platinum Surface by Charles Bigelow
Possible transition processes of Pt adatom on Pt(100) surface by Hepeng Ye
A brief introduction to the theory, parameterization and application of Projector Augmented Wave (PAW) datasets to plane wave DFT calculations by Brandon Bocklund
Calculating transition state and activation energy of Ag diffusion via adjacent threefold sites on Cu(111) surface by Stephen Holoviak
A brief introduction to the theory, parameterization and application of Projector Augmented Wave (PAW) datasets to plane wave DFT calculations by James M Goff
Determination of the Activation Energy and Frequencies for the Diffusion of Ag on Cu(111) via Three-fold Hollow Sites by Angela Nguyen
Band structure and density of states of Ag and Ag2O by Wilson Jonathan Yanez
Calculation of Activation Energy and Frequencies for Ag Diffusion between Adjacent Threefold Sites on Cu (111) Surface. by Shyam Deo
Evaluating activation barrier of Ag hopping on Cu(111) by Sharad Maheshwari
Effects of vibrational frequencies of H adsorption on Cu(111) by Jordan Alysia Barr
Study of O-H bond stretching frequency at different adsorption environments of OH adsorbed on Pt(111) by Hoang Tran
Comparing Two Transition Processes for Platinum Adatom Diffusion on Pt (100) by Nathan Jay Mckee
Determination of the transition state and the activation energy for Ag atom diffusion on Cu111 surface via the adjacent threefold sites by Junseok Kim
HCN to CNH isomerization by Naveen Agrawal
Exploring the Effects of Surface Coverage on the Binding Site and Adsorption Energy of Atomic O on Pt(111) by Angela Nguyen
Transferability of Cu Pseudopotentials in Cu/CuO Systems by James M Goff
Investigation of interlayer distance for AA and AB stacked bilayer graphene. by Lev Krainov
Exploring process energetic and tilt angles of adsorption of OH on Pt(111). by Hoang Tran
Binding site preference of atomic oxygen on Pt(111) by Hepeng Ye
Determination of the preferred binding site for atomic O on Pt(111) using ordered overlayers coverage by Shyam Deo
Evaluating Surface Energy Calculations of Pt(111) for Different Slab Model Parameters. by Stephen Holoviak
Predicting the Preferred Binding Site of Atomic O on Pt (111) by Nathan Jay Mckee
(2x1) Surface reconstruction in Pt (110): The missing row enigma by Wilson Jonathan Yanez
Adsorption energy comparison to predict the preferred binding site of atomic O on Pt (111) surface with the surface coverage effect. by Junseok Kim
Preferred adsorption site for atomic H on Pt (111) and coverage effects by Sharad Maheshwari
Investigation of Pseudopotential Core Radius Effect on the Energy of Hydrogen Adsorption on Cu (111) by Jordan Alysia Barr
Perferred binding site for atomic oxygen on Pt (111) by Naveen Agrawal
DFT energy calculation for sc, fcc, and hcp Pt crystals to predict the optimal crystal structure and lattice parameter by Junseok Kim
Energy minimization of sc, fcc, and hcp Pt crystals to predict lattice constant and minimum energy structure. by Stephen Holoviak
Geometry Optimization of ScAl in CsCl and NaCl Structures by Jordan Alysia Barr
Pt Crystal Lattice determination by Castep by Hepeng Ye
Lattice constant predictions for ScAl assuming both the CsCl and NaCl structures by Nathan Jay Mckee
Comparison between energy and enthalpy minimization for Platinum in the simple cubic and face centered cubic crystal structures by Wilson Jonathan Yanez
Lattice constant for ScAl in CsCl and NaCl structures by Lev Krainov
Lattice Constants and Stability of FCC, SC, and HCP Platinum by James M Goff
Determination of the optimal crystal structure of Pt using DFT energy optimization from Simple Cubic, Face-Centered Cubic, and Hexagonal Closed-Packed by Angela Nguyen
Predicting optimal crystal structure of Pt and its lattice constants using DFT- CASTEP by Hoang Tran
Shifting of k points in hexagonal lattices by Brandon Bocklund
DFT Predictions for Lattice Parameters of Hafnium (Hf) by Sharad Maheshwari
Lattice parameter for Hf and comparison to experimental measurements by Naveen Agrawal
Calculations to Predict Lattice Parameters for Hf and Comparison with Experimental Values by Shyam Deo

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Recent Posts

Hopping Diffusion Barrier for Silver on the 100 Facet
Effect of Te substitution on band structure and density of states in FeSe with PbO structure
1-D band structure of polythiophene using different functionals
Band structure of bulk and monolayer WSe2
Surface diffusion of lithium adatom on Li 001 surface via hopping and substitution

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