Expertises
Engineering & Materials Science
# Excitation Energy
# Excited States
# Ground State
# Wave Functions
Chemistry
# Excited State
# Wave Function
Physics & Astronomy
# Excitation
# Wave Functions
Verbonden aan
Publicaties
Recent
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. (2023).
TREXIO: A file format and library for quantum chemistry.
The Journal of chemical physics,
158(17), Article 174801.
https://doi.org/10.1063/5.0148161
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., Rıós, P. L., Alavi, A., & Scemama, A. (2023).
Trexio : A File Format and Library for Quantum Chemistry. ArXiv.org.
https://doi.org/10.48550/arXiv.2302.14793
Van Rhijn, J.
, Filippi, C., De Palo, S., & Moroni, S. (2022).
Energy Derivatives in Real-Space Diffusion Monte Carlo.
Journal of chemical theory and computation,
18(1), 118-123. Advance online publication.
https://doi.org/10.1021/acs.jctc.1c00496
Shepard, S., Panadés-Barrueta, R. L., Moroni, S., Scemama, A.
, & Filippi, C. (2022).
Double Excitation Energies from Quantum Monte Carlo Using State-Specific Energy Optimization.
Journal of chemical theory and computation,
18(11), 6722-6731.
https://doi.org/10.1021/acs.jctc.2c00769
Cuzzocrea, A. (2022).
From vertical excitations towards excited-state relaxation: a journey with quantum Monte Carlo. [PhD Thesis - Research UT, graduation UT, University of Twente]. University of Twente.
https://doi.org/10.3990/1.9789036554947
Cuzzocrea, A., Moroni, S., Scemama, A.
, & Filippi, C. (2022).
Reference Excitation Energies of Increasingly Large Molecules: A QMC Study of Cyanine Dyes.
Journal of chemical theory and computation,
18(2), 1089-1095. Advance online publication.
https://doi.org/10.1021/acs.jctc.1c01162
Dash, M., Moroni, S.
, Filippi, C., & Scemama, A. (2021).
Tailoring CIPSI Expansions for QMC Calculations of Electronic Excitations: The Case Study of Thiophene.
Journal of chemical theory and computation,
17(6), 3426-3434.
https://doi.org/10.1021/acs.jctc.1c00212
Feldt, J.
, & Filippi, C. (2020).
Excited-state calculations with quantum Monte Carlo. In
Quantum Chemistry and Dynamics of Excited States: Methods and Applications (pp. 1). Wiley.
https://doi.org/10.1002/9781119417774.ch8
Cuzzocrea, A., Scemama, A.
, Briels, W. J., Moroni, S.
, & Filippi, C. (2020).
Variational Principles in Quantum Monte Carlo: The Troubled Story of Variance Minimization.
Journal of chemical theory and computation,
16(7), 4203-4212.
https://doi.org/10.1021/acs.jctc.0c00147
Dash, M. (2020).
Accurate excited states with quantum Monte Carlo: looking beyond conventions. University of Twente.
https://doi.org/10.3990/1.9789036550826
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Vakken Collegejaar 2022/2023
Contactgegevens
Bezoekadres
Universiteit Twente
Faculty of Science and Technology
Carré
(gebouwnr. 15), kamer C4031
Hallenweg 21
7522NH Enschede
Postadres
Universiteit Twente
Faculty of Science and Technology
Carré
C4031
Postbus 217
7500 AE Enschede