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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