Expertises
Engineering & Materials Science
# Electronic Structure
# Excitation Energy
# Excited States
# Wave Functions
Chemistry
# Coupled Cluster
# Cyanine Dye
# Momentum Distribution
# Wave Function
Verbonden aan
Publicaties
Recent
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.
https://doi.org/10.1021/acs.jctc.1c01162
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
Kapil, V., Rossi, M., Marsalek, O., Petraglia, R., Litman, Y., Spura, T., Cheng, B.
, Cuzzocrea, A., Meißner, R. H., Wilkins, D. M., Helfrecht, B. A., Juda, P., Bienvenue, S. P., Fang, W., Kessler, J., Poltavsky, I., Vandenbrande, S., Wieme, J., Corminboeuf, C., ... Ceriotti, M. (2019).
i-PI 2.0: A universal force engine for advanced molecular simulations.
Computer physics communications,
236, 214-223.
https://doi.org/10.1016/j.cpc.2018.09.020
Kapil, V.
, Cuzzocrea, A., & Ceriotti, M. (2018).
Anisotropy of the Proton Momentum Distribution in Water.
Journal of physical chemistry B,
122(22), 6048-6054.
https://doi.org/10.1021/acs.jpcb.8b03896
Cuzzocrea, A.
, Feldt, J., Moroni, S., Scemama, A.
, & Filippi, C. (2018).
Finding the key to accurate excited states in quantum Monte Carlo. Poster session presented at 6th CHemistry As INnovating Science Conference, CHAINS 2018, Veldhoven, Netherlands.
Cuzzocrea, A., Kapil, V., & Ceriotti, M. (2018).
Computing the proton momentum distribution of water through path integral molecular dynamics. Poster session presented at Photoinduced Processes in Embedded Systems, PPES 2018, Pisa, Italy.
Contactgegevens
Bezoekadres
Universiteit Twente
Faculty of Science and Technology
Carré
(gebouwnr. 15)
Hallenweg 23
7522NH Enschede
Postadres
Universiteit Twente
Faculty of Science and Technology
Carré
Postbus 217
7500 AE Enschede