Lectures

• (05/22) Monday morning (Walter 402)
• Siepmann Introduction to Statistical Mechanics and Molecular Simulation
• (05/22) Monday afternoon (Lind 24)
• Wentzcovitch Invariant MD w/ Variable Cell Shape


• (05/23) Tuesday morning (Walter 402)
• Allen Vibrations in molecules and solids, and Bloch's Theorem
• Allen and Kiefer Phonon-problems , Phonon-answers
• (05/23) Tuesday afternoon (Lind 24)
• Wentzcovitch The Quasiharmonic Approximation


• (05/24) Wednesday morning (Walter 402)
• Allen Eletronic structure in periodic systems
• Allen and Kiefer Eletronic structure problems , Eletronic structure answers
• (05/24) Wednesday afternoon (Walter 402)
• Wentzcovitch Equations of state


• (05/25) Thurday morning (Walter 402)
• Wentzcovitch Fundamentals of density functional theory
• Dahlke Hartree-Fock Theory
• (05/25) Thurday afternoon (Walter 402)
• Dahlke Exchange-Correlation Functionals
• Dahlke Computation Challenges in the Simulation of Water & Ice


• (05/26) Friday morning (Walter 402)
• Baroni Plane-wave pesudopotential calculation
• Baroni DFPT
• (05/26) Friday afternoon (Lind 24)
• Baroni and Kohlmeyer Introduction to the package


• (05/27) Saturday afternoon (Lind 24)
• Kokalj Graphical User Interface
• Kokalj XCRYSDEN a short tutorial


• (05/28) Sunday morning (Lind 24)
• de Gironcoli Input and Output Description
• de Gironcoli Wyckoff to Quantum ESPRESSO
• (05/28) Sunday afternoon (Lind 24)
• de Gironcoli First Steps (Examples)
• da Silva VCS-MD with pwscf (Movie) (Examples)


• (05/29) Monday morning (Lind 24)
• Sbraccia Structural Optimization (Examples)
• (05/29) Monday afternoon (Lind 24)
• Cococcioni Magnetic Systems (Examples)


• (05/30) Tuesday all day (Lind 24)
• Sbraccia and Cococcioni Rare Events (Examples)


• (05/31) Wednesday morning (Lind 24)
• de Gironcoli Phonons from DFPT (Examples)
• (05/31) Wednesday afternoon (Lind 24)
• Bonini and de Gironcoli Phonon dispersions (Examples)
• Umemoto Preparing input for thermodynamics program (Example)


• (06/01) Thurday morning (Lind 24)
• Cococcioni LDA+U (Examples)
• (06/01) Thurday afternoon (Lind 24)
• Cococcini Calculation of U


• (06/02) Friday morning (Lind 24)
• Marzari Car-Parrinello MD
• (06/02) Friday afternoon (Lind 24)
• Bonini and Marzari Car-Parrinello (Examples)