├── .gitignore ├── LICENSE ├── README.md ├── labs ├── .DS_Store ├── NANO266 General Lab Instructions.pdf ├── README.md ├── Unix Cheat Sheet.md ├── XSEDEUserPortal.png ├── lab1 │ ├── H2.nw │ ├── NANO266 Lab 1 - Calculations on Molecules.pdf │ ├── NH3.nw │ ├── README.md │ └── submit_script ├── lab2 │ ├── Equation.png │ ├── NANO266 Lab 2 - Convergence of DFT calculations.pdf │ ├── README.md │ ├── Si.pbe-n-kjpaw_psl.0.1.UPF │ ├── Si.pw.in.template │ ├── Si.pz-n-kjpaw_psl.0.1.UPF │ ├── analyze.py │ ├── run_pw.py │ └── submit_script ├── lab3 │ ├── Au.pbe-dn-rrkjus_psl.0.1.UPF │ ├── Cu.fcc.pw.in.template │ ├── Cu.pbe-dn-rrkjus_psl.0.2.UPF │ ├── CuAu.scc.pw.in.template │ ├── Fe.bcc.pw.in.template │ ├── Fe.hcp.pw.in.template │ ├── Fe.pbe-nd-rrkjus.UPF │ ├── Formation energy.png │ ├── NANO266 Lab 3 - Phase Stability from Quantum Mechanics.pdf │ ├── O.pbe-n-rrkjus_psl.0.1.UPF │ ├── Pb.pbe-dn-rrkjus_psl.0.2.2.UPF │ ├── PbTiO3.pw.in.template │ ├── README.md │ ├── Ti.pbe-sp-van_ak.UPF │ ├── run_pw.py │ └── submit_script └── lab4 │ ├── Al.100.bulk.pw.in.template │ ├── Al.100.surf.pw.in.template │ ├── Al.111.bulk.pw.in.template │ ├── Al.111.surf.pw.in.template │ ├── Al.cif │ ├── Al.pbe-n-van.UPF │ ├── Binding energy.png │ ├── Coordinates.png │ ├── H.pbe-rrkjus.UPF │ ├── InsertLatticePlane.png │ ├── LabeledAl.png │ ├── NANO266 Lab 4 - Al surfaces.pdf │ ├── README.md │ ├── Surface energy.png │ ├── Transform.png │ ├── convert_to_cif.py │ ├── fcc_surf_gen.py │ ├── scf.py │ └── submit_script ├── lectures ├── 00-Course_Admin.tex ├── 01-Introduction_to_QM.tex ├── 02-The_Hartree_Fock_Approximation.tex ├── 03-Beyond_HF.tex ├── 04-Properties_of_Molecules_from_QM.tex ├── 05-DFT.tex ├── 06-XC_Functionals.tex ├── 07-Solving_the_Schrodinger_Equation_for_Periodic_Solids.tex ├── 08-Properties_of_Perioidic_Solids_from_QM.tex ├── 09-Tools_of_the_modelling_trade.tex ├── 10-Temperature.tex ├── 11-Surfaces_and_Interfaces.tex ├── 12-Transition_States.tex ├── 13-AIMD.tex ├── Lab_1.tex ├── Lab_2.tex ├── Lab_3.tex ├── Lab_4.tex ├── code │ ├── 9_expr.sh │ ├── 9_hello_world.c │ ├── 9_hello_world.java │ ├── 9_hello_world.py │ ├── 9_unix_for.sh │ ├── Lab_2_code.py │ └── example_materials_api.py ├── figures │ ├── 0.3_Jupiter_1.png │ ├── 0.3_Jupiter_2.png │ ├── 0.3_Jupiter_3.png │ ├── 0.4_LFP_surface.png │ ├── 0.4_catalysis.png │ ├── 0.5_HER.png │ ├── 0.5_H_storage.png │ ├── 0.5_Organic_PVs.png │ ├── 0.5_Solar.png │ ├── 0_DFT_a_practical_introduction.png │ ├── 0_martin_electronic_structure.png │ ├── 10_Heat_capacities.png │ ├── 10_LFP_PD.png │ ├── 10_LFP_PD2.png │ ├── 10_NCO_CE_PD.png │ ├── 10_NCO_PD.png │ ├── 10_Phonon_Diamond.png │ ├── 10_Phonon_Semiconductors.png │ ├── 10_Phonons.jpeg │ ├── 10_compressive_sensing.png │ ├── 10_configurational.png │ ├── 10_conformational.png │ ├── 10_electronic.png │ ├── 10_tensorial_CE.png │ ├── 10_vibrational.png │ ├── 11_Bi_in_Ni.png │ ├── 11_Bi_in_Ni_DFT.png │ ├── 11_Crystalium.png │ ├── 11_Cu_surface_energies.png │ ├── 11_GBs.png │ ├── 11_LFP_terminations.png │ ├── 11_PES.png │ ├── 11_Si111.png │ ├── 11_Solutes_at_Fe_GBs.png │ ├── 11_binding.png │ ├── 11_catalysis.png │ ├── 11_dolomite.png │ ├── 11_hetero_interfaces.png │ ├── 11_lattice_planes.png │ ├── 11_metastable.png │ ├── 11_miller_indices.png │ ├── 11_reconstructions.png │ ├── 11_surface_construction.png │ ├── 11_surface_functionals.png │ ├── 11_surface_kpoints.png │ ├── 11_tasker.png │ ├── 12-CINEB.png │ ├── 12-CINEB_2.png │ ├── 12-Growing_String.png │ ├── 12-H_TM_1.png │ ├── 12-H_TM_2.png │ ├── 12-LCO_Diffusion.png │ ├── 12-Methanol_Cu_1.png │ ├── 12-Methanol_Cu_2.png │ ├── 12-Multivalent_Cathodes.png │ ├── 12-O_diffusion_in_YSZ_1.png │ ├── 12-O_diffusion_in_YSZ_2.png │ ├── 12-Percolation.png │ ├── 12-variable_springs.png │ ├── 12_NEB.png │ ├── 12_PES.png │ ├── 12_transition_state.png │ ├── 13-H2O_1.png │ ├── 13-H2O_2.png │ ├── 13-InP_1.png │ ├── 13-InP_2.png │ ├── 13-InP_3.png │ ├── 13-LGPS_1.png │ ├── 13-LGPS_2.png │ ├── 13-LMPS.png │ ├── 13-LiOH.png │ ├── 13-MD_simulation.png │ ├── 13-Maxwell_Boltzmann.png │ ├── 13-Nobel.png │ ├── 13-Phonons_MD.png │ ├── 13-Surface_reactions.png │ ├── 13_CHD_Pt.png │ ├── 13_PES.png │ ├── 1_Diffusivity.jpg │ ├── 1_Papers_per_year.png │ ├── 1_Voltage.png │ ├── 1_moores_law.png │ ├── 1_nobelprizes.png │ ├── 1_phase_diagram.png │ ├── 1_polarons.png │ ├── 1_surfaces.png │ ├── 2_HF_SCF_Flowchart.png │ ├── 2_STO.png │ ├── 2_alkene.png │ ├── 2_atomic_orbitals.png │ ├── 30yearsthatshookphysics.png │ ├── 3_CI_excitations.png │ ├── 3_G2_G3.png │ ├── 3_compute_cost.png │ ├── 3_correlation_energies_vs_FCI.png │ ├── 3_degenerate_orbitals.png │ ├── 3_dissociation_of_HF.png │ ├── 3_ionization_potentials.png │ ├── 3_scaling.png │ ├── 4_energy_diagram.png │ ├── 4_model_chem.png │ ├── 4_scaling_factors.png │ ├── 5_DFT_paper1.png │ ├── 5_DFT_paper2.png │ ├── 5_LDA.png │ ├── 5_LDA_Corre.png │ ├── 5_bond_lengths.png │ ├── 5_paper_mountain.jpg │ ├── 5_phase_diagram_si.png │ ├── 5_radial_density_Ne.png │ ├── 5_xc_energies_Si.png │ ├── 6_EAs.png │ ├── 6_HSE_bandgap_MAE.png │ ├── 6_HSE_bandgaps.png │ ├── 6_IEs.png │ ├── 6_atomization_energies.png │ ├── 6_bandgaps.jpeg │ ├── 6_bond_lengths.png │ ├── 6_chimera.png │ ├── 6_cohesive_energies.png │ ├── 6_equilibrium_vol.png │ ├── 6_formation_energies_stats.png │ ├── 6_functional_choices.png │ ├── 6_ground_states.png │ ├── 6_hse_oxidation_energies.png │ ├── 6_hse_voltage.png │ ├── 6_jacobs_ladder.png │ ├── 6_mp_u_values.png │ ├── 6_oxidation_fitting.png │ ├── 6_oxidation_fitting2.png │ ├── 6_rxn_energies1.png │ ├── 6_rxn_energies2.png │ ├── 6_scan_performance.png │ ├── 6_scan_performance_2.png │ ├── 7_1D_crystal.png │ ├── 7_2D_crystal.png │ ├── 7_3D_crystal.png │ ├── 7_Bloch_Waves.png │ ├── 7_Brillouin_Zone_2D.png │ ├── 7_Brillouin_Zone_BCC.png │ ├── 7_Brillouin_Zone_FCC.png │ ├── 7_Brillouin_Zone_Hex.png │ ├── 7_Cu_fermi_surface.png │ ├── 7_PSP_comparison.png │ ├── 7_Pseudopotentials.png │ ├── 7_bravais_lattices.jpg │ ├── 7_conventional_unit_cell.png │ ├── 7_convergence_energy_cutoff.png │ ├── 7_convergence_kpoint.png │ ├── 7_crystal.png │ ├── 7_irr_BZ.png │ ├── 7_monkhorst_hexagonal.png │ ├── 7_monkhorst_square.png │ ├── 7_periodic_potential.png │ ├── 7_primitive_unit_cell.png │ ├── 8_3D_TM_Bulk_Moduli.png │ ├── 8_4D_TM_Bulk_Moduli.png │ ├── 8_Bandstructure_Cu.png │ ├── 8_Bandstructure_Si.png │ ├── 8_Configuration_Diagram.png │ ├── 8_Cu_EOS.png │ ├── 8_DOS_Ag.png │ ├── 8_DOS_Si.png │ ├── 8_DX_Centers.png │ ├── 8_Defect_Charge_Density.png │ ├── 8_Defect_Diagram.png │ ├── 8_Defect_Diagram_ZrO2_HfO2.png │ ├── 8_HT_Bandstructure.png │ ├── 8_MP_Elastic_Moduli.png │ ├── 8_conjugate_gradient.png │ ├── 8_magnetism_Fe.png │ ├── 8_phase_transition_pressure_III_V_and_II-VI.png │ ├── 9_ASE.png │ ├── 9_geeks.png │ ├── 9_lincoln.png │ ├── 9_programming_languages.png │ ├── 9_pymatgen.png │ ├── Lab1_1931_Nobel_Prize.png │ ├── Lab1_Alchemy_of_Air.png │ ├── Lab1_Dangerous_Fixation.png │ ├── Lab1_Haber_Bosch.png │ ├── 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