PWF Sri Lanka - Advancing Computational Material Science: A Workshop on Density Functional Theory (DFT) (20-24 April 2025)

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Displaying 23 contributions out of 23

Career and Opportunities Session

Session: Day 5

Coffee break

Session: Day 2

Concluding Remarks

Session: Day 5

Continuation

Session: Day 4

Crystal Structure (lattice + basis review) Hands-on Session - Drawings using VESTA, Xcrysden, Material cloud, etc

Session: Day 2

Hands on Session Continuation: Lattice parameter (vc-relax and EOS) and geometry optimization, setting up and doing surface calculation, VESTA introduction

Session: Day 3

Hands on Session: Bulk Silicon: Optimizing Basis Set Size, k-grid, Computing Lattice Parameters, Visualize charge density

Session: Day 3

Hands on Session: Electronic Properties of Si (semiconductor) and Cu (metal): Band Structure, DOS

Session: Day 4

Hands on Session: Overview of DFT Software (VASP, Quantum ESPRESSO, etc.)

Session: Day 2

Hands on Session: spin-polarized (half metallic) + phonons

Session: Day 5

Hands on session: Optimizing k-grid, smearing, etc. for metallic systems, repeat ev.x

Session: Day 4

Hands-on Session: Solving quantum mechanical toy problems using the variational principle

Session: Day 1

Introductory Remarks

Session: Day 1

Lecture 10: DFT and Magnetism (Local Spin Density Approximation (LSDA), Magnetic Materials)

Session: Day 5

Lecture 11: Phonons

Session: Day 5

Lecture 1: Basics of Quantum Mechanics (Recap of Schrödinger Equation, Bra-ket notation, Matrix formulation, Variational Principle, Applications to the H-atom)

Session: Day 1

Lecture 2: Introduction to Variational Principle and H-atom Calculation

Session: Day 1

Lecture 3: Many-Electron Systems and Approximations (Born-Oppenheimer Approximation, Hartree, Hartree-Fock

Session: Day 1

Lecture 4: Introduction to Electronic Structure Calculations in Materials Science

Session: Day 2

Lecture 5: Basics of Solid-State Physics Reciprocal Lattice, Bloch’s Theorem, Band Structure

Session: Day 2

Lecture 7: DFT in Practice (Overview, Basis Sets, Pseudopotentials, Brillouin Zone Sampling and k-points)

Session: Day 3

Lecture 8: DFT for Metallic Systems (Smearing Techniques, k-points in Metals, Band Structure, Density of States (DOS))

Session: Day 4

Lecture 9: Introduction to Stress, Forces, and Geometry Optimization in DFT + handling finite systems

Session: Day 3

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