Organisaties
Nevenwerkzaakheden
- NWONWO committee for the Scientific Use of Supercomputers (WGS)
Publicaties
2025
Is fixed-node diffusion quantum Monte Carlo reproducible? (2025)[Working paper › Preprint]. ArXiv.org. Pia, F. D., Shi, B., Al-Hamdani, Y. S., Alfè, D., Anderson, T., Barborini, M., Benali, A., Casula, M., Drummond, N., Dubecký, M., Filippi, C., Kent, P., Krogel, J., López Ríos, P., Lüchow, A., Luo, Y., Michaelides, A., Mitas, L., Nakano, K., … Zen, A.https://doi.org/10.48550/arXiv.2501.12950Causing and Curing Headaches with Quantum Monte Carlo: Accurate Forces for Machine-Learned Force Fields (2025)[Contribution to conference › Poster] 22nd International Workshop on Computational Physics and Materials Science: Total Energy and Force Methods 2025. Slootman, E., Charkin-Gorbulin, A., Shinde, R. L., Moroni, S., Poltavsky, I., Tkatchenko, A. & Filippi, C.
2024
Roadmap on methods and software for electronic structure based simulations in chemistry and materials (2024)Electronic Structure, 6(4). Article 042501. Blum, V., Asahi, R., Autschbach, J., Bannwarth, C., Bihlmayer, G., Blügel, S., Burns, L. A., Crawford, T. D., Dawson, W., de Jong, W. A., Draxl, C., Filippi, C., Genovese, L., Giannozzi, P., Govind, N., Hammes-Schiffer, S., Hammond, J. R., Hourahine, B., Jain, A., … Windus, T.https://doi.org/10.1088/2516-1075/ad48ecMachine-Learning Models from Accurate QMC Forces: The Case Study of Ethanol (2024)[Contribution to conference › Poster] MESA+ Day 2024. Slootman, E., Poltavsky, I., Shinde, R. L., Cocomello, J., Moroni, S., Tkatchenko, A. & Filippi, C.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.11369537Machine-Learning Models from Accurate QMC Forces: The Case Study of Ethanol (2024)[Contribution to conference › Poster] CTC Symposium 2024. Slootman, E., Poltavsky, I., Shinde, R. L., Cocomello, J., Moroni, S., Tkatchenko, A. & Filippi, C.Scalar 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.10726799
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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