Organisaties
Nevenwerkzaamheden
- NWONWO committee for the Scientific Use of Supercomputers (WGS)
Publicaties
2025
Monte Carlo methods, 70 years after “Equation of state calculations by fast computing machines” by Nicholas Metropolis, Arianna Rosenbluth, Marshall Rosenbluth, Augusta Teller, and Edward Teller (1953) (2025)The Journal of chemical physics, 163(21). Article 210402. Maginn, E. J., Siepmann, J. I., Fichthorn, K. A., Frenkel, D., Okamoto, Y., Krauth, W. & Filippi, C.https://doi.org/10.1063/5.0309018Reproducibility of fixed-node diffusion Monte Carlo across diverse community codes: The case of water-methane dimer (2025)The Journal of chemical physics, 163(10). Article 104110. Della Pia, F., Shi, B. X., Al-Hamdani, Y. S., Alfé, D., Anderson, T. A., Barborini, M., Benali, A., Casula, M., Drummond, N. D., Dubecký, M., Filippi, C., Kent, P. R. C., Krogel, J. T., López Ríos, P., Lüchow, A., Luo, Y., Michaelides, A., Mitas, L., Nakano, K., … Zen, A.https://doi.org/10.1063/5.0272974Optimizing excited states in quantum Monte Carlo: A reassessment of double excitations (2025)The Journal of chemical physics, 163(2). Article 024119. Shepard, S., Scemama, A., Moroni, S. & Filippi, C.https://doi.org/10.1063/5.0272733Shifting sands of hardware and software in exascale quantum mechanical simulations (2025)Nature Reviews Physics, 7(7), 378-387. Article e1692. Shinde, R., Filippi, C., Scemama, A. & Jalby, W.https://doi.org/10.1038/s42254-025-00823-7
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/ad48ecAccurate 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.4c00498Scalar 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.3c05808
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., Landinez Borda, E. J., Filippi, C., Nakano, K., Kohulák, O., Sorella, S., Castro, P. d. O., Jalby, W., López Ríos, P., Alavi, A. & Scemama, A.https://doi.org/10.1063/5.0148161
Onderzoeksprofielen
Vakken collegejaar 2025/2026
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 2024/2025
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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