Organisaties
Nevenwerkzaakheden
- NWONWO/WGS bi-monthly meeting
Publicaties
2024
Exascale Quantum Mechanical Simulations: Navigating the Shifting Sands of Hardware and Software (2024)[Working paper › Preprint]. ChemRxiv. Shinde, R., Filippi, C., Scemama, A. & Jalby, W.https://doi.org/10.26434/chemrxiv-2024-qcgfd-v2Accurate Quantum Monte Carlo Forces for Machine-Learned Force Fields: Ethanol as a Benchmark (2024)Journal of chemical theory and computation, 20(14), 6020-6027. Slootman, E., Poltavsky, I., Shinde, R., Cocomello, J., Moroni, S., Tkatchenko, A. & Filippi, C.https://doi.org/10.1021/acs.jctc.4c00498Cornell-Holland Ab-initio Materials Package (CHAMP) (2024)[Dataset Types › Dataset]. Zenodo. Filippi, C., Shinde, R., Landinez Borda, E. J., Shepard, S., Slootman, E., Cuzzocrea, A., Azizi, V., López-Tarifa, P., Renaud, N., Umrigar, C. & Moroni, S.https://doi.org/10.5281/zenodo.11369537Scalar Relativistic All-Electron and Pseudopotential Ab Initio Study of a Minimal Nitrogenase [Fe(SH)4H]− Model Employing Coupled-Cluster and Auxiliary-Field Quantum Monte Carlo Many-Body Methods (2024)The journal of physical chemistry A, 128(7), 1358-1374. Vysotskiy, V. P., Filippi, C. & Ryde, U.https://doi.org/10.1021/acs.jpca.3c05808TREX Symposium: Bridging Quantum Monte Carlo and High-Performance Simulations (2024)[Dataset Types › Dataset]. Zenodo. Filippi, C., Scemama, A., Casula, M., Rupp, M., Alavi, A., Jalby, W., Auweter, A., Hapka, M., Stich, I., Nakano, K., Skelin, M., Ceperley, D., Benali, A., Marzari, N., Zhang, S., Sukurma, Z., Slootman, E., Pierleoni, C., Carleo, G., … Gill, P.https://doi.org/10.5281/zenodo.10726799TREX - CECAM WEBINAR Quantum Monte Carlo HPC Applications in Condensed Matter, Quantum Chemistry and Materials Science - Presentations (2024)[Dataset Types › Dataset]. Zenodo. Filippi, C., Bonella, S., Stich, I., Doblhoff-Dier, K., Alavi, A., Li Manni, G., Dobrautz, W., Lopez Rios, P., A. Bogdanov, N. & Monacelli, L.https://doi.org/10.5281/zenodo.10625756QMC Hands-on Summer Workshop 20-23 July 2022 Presentations (2024)[Dataset Types › Dataset]. Zenodo. Filippi, C., Ravindra, S., Scemama, A., Chilkuri, V. G. & Nakano, K.https://doi.org/10.5281/zenodo.10579086
2023
TREXIO: A file format and library for quantum chemistry (2023)The Journal of chemical physics, 158(17). Article 174801. Posenitskiy, E., Chilkuri, V. G., Ammar, A., Hapka, M., Pernal, K., Shinde, R., Borda, E. J. L., Filippi, C., Nakano, K., Kohulák, O., Sorella, S., Castro, P. d. O., Jalby, W., López Ríos, P., Alavi, A. & Scemama, A.https://doi.org/10.1063/5.0148161Trexio: A File Format and Library for Quantum Chemistry (2023)[Working paper › Preprint]. ArXiv.org. Posenitskiy, E., Chilkuri, V. G., Ammar, A., Hapka, M., Pernal, K., Shinde, R., Borda, E. J. L., Filippi, C., Nakano, K., Kohulák, O., Sorella, S., Castro, P. d. O., Jalby, W., López Ríos, P., Alavi, A. & Scemama, A.https://doi.org/10.48550/arXiv.2302.14793
2022
From vertical excitations towards excited-state relaxation: a journey with quantum Monte Carlo (2022)[Thesis › PhD Thesis - Research UT, graduation UT]. University of Twente. Cuzzocrea, A.https://doi.org/10.3990/1.9789036554947
Onderzoeksprofielen
Vakken collegejaar 2024/2025
Vakken in het huidig collegejaar worden toegevoegd op het moment dat zij definitief zijn in het Osiris systeem. Daarom kan het zijn dat de lijst nog niet compleet is voor het gehele collegejaar.
Vakken collegejaar 2023/2024
Adres
Universiteit Twente
Carré (gebouwnr. 15), kamer C4031
Hallenweg 23
7522 NH Enschede
Universiteit Twente
Carré C4031
Postbus 217
7500 AE Enschede
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