APCOMP 275: Computational Design of Materials
Office Hours: Mondays 1-2pm in Maxwell-Dworkin 347
| M | 1/22/18 | Introduction to Atomistic simulation | motivation, examples | |
| W | 1/24/18 | Potentials, Supercells, Relaxation | classical pair potentials, EAM, 3-body potentials, electrostatics | |
| M | 1/29/18 | No class | ||
| W | 1/31/18 | Lab 1: Energetics and structure with empirical potentials | Simple crystal structure relaxation exercises, EOS. Using LAMMPS code with Python wrappers. | |
| M | 2/5/18 | Many body potentials | force fields for covalent systems, potential fitting, coarse graining, ReaxFF. How to represent defects and surfaces | |
| W | 2/7/18 | QM review | wave-particle duality, Schrodinger eqn, plane wave solutions, confinement, atomic orbitals, eigenfunctions | |
| M | 2/12/18 | First principles Energy Methods: Hartree-Fock, SCF | Variational approach, many-electron system, Hartree approximation, HF, localized basis sets | |
| W | 2/14/18 | Beyond HF, Intro to DFT | Numerical implementation of HF, beyond HF: CI, CCSD, MP2. Intro to DFT: Thomas-Fermi, LDA, HK theorems, Kohn-Sham mapping | |
| M | 2/19/18 | President's day | ||
| W | 2/21/18 | Lab 2: Density Functional Theory I | Energies and forces, relaxation, cutoff and k-point convergence. Quantum ESPRESSO code with Python wrappers. | |
| M | 2/26/18 | Crystals, plane wave basis | Review of reciprocal lattice, Fourier transform, Bravais lattice and symmetry, Bloch thm, BZ, band structures, DOS | |
| W | 2/28/18 | Case studies of DFT. Properties and accuracy | plane-wave DFT numerics, Ewald and charged defects, pseudopotentials, spin issues, accuracy for different properties, LDA vs GGA | |
| M | 3/5/18 | Advanced DFT. New developments and alternative algorithms | DFT scaling, Hellman-Feynman, applications: phonons, piezoelectricity, smearing in metals, self-interaction, DFT+U, GW, BSE and band gap issues | |
| W | 3/7/18 | Lab 3: Density Functional Theory II | magnetic transition in Fe, ferroelectic switching in perovskite, alloy stability | |
| M | 3/12/18 | spring break | ||
| W | 3/14/18 | spring break | ||
| M | 3/19/18 | Finite temperature: Review of Stat Mech and Excitations | Temperature, entropy, ensembles, excitations, Bose & Fermi statistics, computing thermal expansion, thermal conductivity | |
| W | 3/21/18 | Molecular Dynamics formalism | MD integrators, time step and timescales, computing thermodynamic quantities | |
| M | 3/26/18 | Molecular Dynamics: technical aspects | thermostats and barostats, ab-initio MD, CP vs BOMD | |
| W | 3/28/18 | Lab 4: Molecular Dynamics II | Diffusion, non-equilibrium MD, correlation functions, application to batteries | |
| M | 4/2/18 | MD applications, transport phenomena | integrators, melting, RDF, ionic transport | |
| W | 4/4/18 | Transitions, energy landscapes, free energy | Reaction coordinates, NEB, phase transitions, free energy integration, umbrella sampling, metadynamics | |
| M | 4/9/18 | Monte Carlo | Random variables, stochastic sampling, variance, importance sampling, Markov chains, MC vs MD | |
| W | 4/11/18 | Lab 5: Monte Carlo | phase transitions | |
| M | 4/16/18 | Lattice models | Ising model, thermodynamics, grand canonical MC, multicanonical MC | |
| W | 4/18/18 | Cluster expansions and KMC | Cluster expansions, alloy theory, phase diagrams, KMC, accelerated MC | |
| M | 4/23/18 | Case studies, materials design | High-throughput materials design and materials informatics | |
| W | 4/25/17 | Case studies, materials design | ||
| M | 4/30/17 | Project presentations | ||
| W | 5/2/17 | Project presentations | ||
Course Summary:
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