Slides from invited talks and lectures on theoretical chemistry and solid-state quantum chemistry. If you would like to use any of this material in your own presentations, please feel free to get in touch.
2014
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Chemistry at Spin Centers International School on Ab initio Modelling of Solids with CRYSTAL14 (ISAMS2014) Regensburg, Germany, July 24, 2014 Lecture at the ISAMS2014 summer school on the application of solid-state quantum chemistry to spin center systems within DFG SFB813 Collaborative Research Area Project C5. Covers the use of the CRYSTAL code to investigate stacked organic radical cations and the role of periodic boundary conditions in studying spin-center interactions in molecular solids. |
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Consistent Gaussian Basis Sets for Solid-State Calculations International School on Ab initio Modelling of Solids with CRYSTAL14 (ISAMS2014) Regensburg, Germany, July 21, 2014 Lecture on the pob-TZVP solid-state Gaussian basis sets at the ISAMS2014 summer school. Introduces the motivation for specialized solid-state basis sets derived from molecular Ahlrichs def2-TZVP standards, the reoptimization strategy for robust SCF convergence, and benchmark performance across ionic insulators, semiconductors, and transition-metal oxides. |
2013
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The Cyclic Cluster Model at ab initio Level: Quantum Chemistry of Periodic Systems in Real Space Invited by Prof. Dr. Joachim Friedrich Technische Universität Chemnitz Chemnitz, Germany, November 15, 2013 Invited seminar presenting the AICCM implementation: the theoretical framework of the cyclic Born–von-Kármán boundary conditions and Wigner–Seitz supercells, the new weighting schemes for three- and four-center integrals, the AICCM program architecture, and validation comparing AICCM to CRYSTAL09 for one-dimensional periodic hydrogen chains. |
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Consistent Gaussian Basis Sets for Solid-State Calculations MSSC2013 – Ab Initio Modeling in Solid State Chemistry, University of Torino & NIS Centre of Excellence Turin, Italy, September 2, 2013 Invited lecture at the MSSC2013 school (September 1–5, 2013), delivered Monday September 2 at 9:40 AM. Presents the pob-TZVP basis set series: derivation from molecular def2-TZVP, exponent reoptimization for solid-state convergence, and comprehensive benchmarks on lattice constants and thermochemistry for ionic, semiconducting, and covalent test sets. |
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Consistent Gaussian Basis Sets for Solid-State Calculations Invited by Prof. Roberto Dovesi Dipartimento di Chimica, University of Torino Turin, Italy, 2013 Invited seminar at the group of Prof. Dovesi, the lead developer of the CRYSTAL code, presenting the pob-TZVP solid-state Gaussian basis set development and benchmark results demonstrating improved performance over the CRYSTAL basis set library for a broad range of ionic and semiconducting solids. [Download slides (PDF, 40 slides)] |
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Quantum Chemistry of Periodic Systems: The Cyclic Cluster Model at ab initio Level Mulliken Center for Theoretical Chemistry, University of Bonn Bonn, Germany, February 1, 2013 43-slide presentation covering the full AICCM theoretical framework: Bloch’s theorem and the Γ-point approximation, Wigner–Seitz supercell construction, cyclic cluster formation via Born–von-Kármán boundary conditions, weighting schemes for two-, three-, and four-center integrals, the AICCM program implementation (ASE integration, libint, OpenMP parallelization), and validation against CRYSTAL09 on periodic hydrogen chains. |
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Quantum Chemistry of Periodic Systems: The Cyclic Cluster Model at ab initio Level Invited by Prof. Dr. Frank Neese Max-Planck-Institut für Chemische Energiekonversion Mülheim an der Ruhr, Germany, 2013 Invited seminar at the group of Prof. Frank Neese presenting the AICCM formalism and implementation, covering the same core material as the February 2013 Bonn presentation. The February 2013 Bonn version of the slides is the closest available substitute for this talk. Slides for this specific presentation not separately available for download. |