Expertises
Chemistry
- Energy
- Excited State
- Wave Function
- Optimization
- Expansion
- Ground State
- Density Functional Theory
- Procedure
Organisaties
Nevenwerkzaakheden
- NWONWO/WGS bi-monthly meeting
Publicaties
2024
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, 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, 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. 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. University of Twente. Cuzzocrea, A.https://doi.org/10.3990/1.9789036554947Double Excitation Energies from Quantum Monte Carlo Using State-Specific Energy Optimization, 6722-6731. Shepard, S., Panadés-Barrueta, R. L., Moroni, S., Scemama, A. & Filippi, C.https://doi.org/10.1021/acs.jctc.2c00769Championing stochastic electronic structure methods with CHAMP. Shinde, R. L., Landinez Borda, E. J., Shepard, S., Cuzzocrea, A., Scemama, A. & Filippi, C.https://doi.org/10.5281/zenodo.7107334Reference Excitation Energies of Increasingly Large Molecules: A QMC Study of Cyanine Dyes, 1089-1095. Cuzzocrea, A., Moroni, S., Scemama, A. & Filippi, C.https://doi.org/10.1021/acs.jctc.1c01162Energy Derivatives in Real-Space Diffusion Monte Carlo, 118-123. Van Rhijn, J., Filippi, C., De Palo, S. & Moroni, S.https://doi.org/10.1021/acs.jctc.1c00496
2021
Tailoring CIPSI Expansions for QMC Calculations of Electronic Excitations: The Case Study of Thiophene, 3426-3434. Dash, M., Moroni, S., Filippi, C. & Scemama, A.https://doi.org/10.1021/acs.jctc.1c00212
2020
Accurate excited states with quantum Monte Carlo: looking beyond conventions. University of Twente. Dash, M.https://doi.org/10.3990/1.9789036550826
Onderzoeksprofielen
Vakken collegejaar 2023/2024
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Vakken collegejaar 2022/2023
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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