11/21/2023 0 Comments Dsd keynote download![]() Stefano Baroni, Electronic structure, density-functional theory, plane waves: a quick overview of terms and concepts.Molecular orbitals, Bloch states, orbital energies, energy bands. Sampling occupied states in metals: smearing and tetrahedra. Coping with finite and infinite systems with plane waves: supercells and k-point sampling. The Hellman-Feynman theorem and beyond (Pulay). Reminder of ground-state DFT, pseudopotentials, plane waves. Monday 20: Ground state DFT, pseudopotentials, plane waves, kpoints, metals Walter Kohn (UCSB), Nearsightedness of Electronic Matter – Revisited Advanced techniques will include first-principles vibrational (IR, Raman) and magnetic (EPR, NMR) spectroscopies, electron-phonon and phonon-phonon interactions, excited states (TDDFT and GW), DFT+U and non-collinear magnetism, Wannier functions and quantum transport. The former include ground-state calculations for isolated molecules and extended systems, pseudopotential theory and plane-wave basis sets, forces, stresses, and geometry and reaction-path optimizations, linear-response theory and phonons, and ab-initio molecular dynamics. The school will cover basic concepts and recent advances and developments. Summer school on Materials modeling from first principles: theory and practice, ICMR, University of California at Santa Barbara, July 19-31, 2009Īll the lectures’ slides, videos and exercises are available on the Materials Cloud web site Program of the lectures
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