Florian Knoop

Hi there,

I am Florian Knoop, a theoretical physicist working on temperature-dependent materials simulations based on density functional theory at Linköping University 👋

Here are some articles I have (co-)authored:

Publications & preprints

• TDEP: Temperature Dependent Effective Potentials, FK, N. Shulumba, A. Castellano, J. P. A. Batista, R. Farris, M. J. Verstraete, M. Heine, D. Broido, D. S. Kim, J. Klarbring, I. A. Abrikosov, S. I. Simak, and O. Hellman, J. Open Source Softw. 9 6150 (2024)
• Vibrational properties differ between halide and chalcogenide perovskite semiconductors, and it matters for optoelectronic performance, K. Ye, M. Menahem, T. Salzillo, B. Zhao, S. Niu, FK, I. Sadeghi, O. Hellman, J. Ravichandran, R. Jaramillo, and O. Yaffe, Arxiv 2402.18957
• Heat flux for semilocal machine-learning potentials, [M.F. Langer, FK, C. Carbogno, M. Scheffler, and M. Rupp, Phys. Rev. B 108, L100302 (2023)
• Stress and heat flux via automatic differentiation, M.F. Langer, J.T. Frank, and FK, J. Chem. Phys. 159, 174105 (2023)
• Anharmonicity in Thermal Insulators: An Analysis from First Principles, FK, T.A. R. Purcell, M. Scheffler, and C. Carbogno, Phys. Rev. Lett. 130, 236301(2023)
• *Ab initio* Green-Kubo simulations of heat transport in solids: Method and implementation, FK, M. Scheffler, and C. Carbogno, Phys. Rev. B 107, 224304 (2023)
• High-pressure synthesis of seven lanthanum hydrides with a significant variability of hydrogen content, D. Laniel, F. Trybel, B. Winkler, FK, T. Fedotenko, S. Khandarkhaeva, A. Aslandukova, T. Meier, S. Chariton, K. Glazyrin, V. Milman, V. Prakapenka, I. A. Abrikosov, L. Dubrovinsky, and N. Dubrovinskaia, Nat. Commun. 13, 6987 (2022)
• Heat transport in strongly anharmonic solids from first principles, FK, PhD thesis, Humboldt University (2022)
• FHI-vibes: Ab Initio Vibrational Simulations, FK, T.A.R. Purcell, M. Scheffler, and C. Carbogno, J. Open Source Softw. 5 2671(2020)
• Anharmonicity measure for materials, FK, T.A.R. Purcell, M. Scheffler, and C. Carbogno, Phys. Rev. Materials 4, 083809 (2020)

Software I develop or have contributed to

• Temperature Dependent Effective Potentials (TDEP)
• Atomic Simulation Environment (ASE)
• Tools for TDEP
• Tools for MLFF
• FHI-vibes and FHI-aims

Places to find me on the internet

• My Google scholar page
• My github and gitlab accounts
• My Twitter account
• My ORCID page
• My employee webpage at Linköping University

Recent highlights

• 21 March 2024: DPG March Meeting 2024, Session MM 62
• 1 Feb 2024: TDEP code released and published in JOSS
• 7 Nov 2023: Invited talk at the Condensed Matter Seminar at Chalmers University
• 21-25 Aug 2023: TDEP summer school in Linköping
• 7 Jul 2023: Marcel defends his PhD
• 20-24 Mar 2023: Invitation to ASE Hackathon at DTU Copenhagen
• 9 Mar 2023: Talk at APS march meeting in Las Vegas
• Oct 2022: Participation at TDDFT school in Benasque
• Aug 2022: “Commendation” for poster A13.34 at the psi-k 2022 conference in Lausanne
• Jun 2022: Invited talk at “Recent Progress in Thermal Transport Theory and Experiments”
• 28 Feb 2022: PhD defense

Slides

• Monday Meeting: Hybrid functionals in FHI-aims

Reach out

Drop me a line here: firstname.lastname [at] liu.se.

Cheers! ✌️

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