Zobrazeno 1 - 10
of 10
pro vyhledávání: '"Cuzzocrea, Alice"'
We revisit here the lowest vertical excitations of cyanine dyes using quantum Monte Carlo and leverage on recent developments to systematically improve on previous results. In particular, we employ a protocol for the construction of compact and accur
Externí odkaz:
http://arxiv.org/abs/2111.09640
We investigate the use of different variational principles in quantum Monte Carlo, namely energy and variance minimization, prompted by the interest in the robust and accurate estimate of electronic excited states. For two prototypical, challenging m
Externí odkaz:
http://arxiv.org/abs/2002.05951
Autor:
Kapil, Venkat, Rossi, Mariana, Marsalek, Ondrej, Petraglia, Riccardo, Litman, Yair, Spura, Thomas, Cheng, Bingqing, Cuzzocrea, Alice, Meißner, Robert H., Wilkins, David M., Juda, Przemyslaw, Bienvenue, Sébastien P., Fang, Wei, Kessler, Jan, Poltavsky, Igor, Vandenbrande, Steven, Wieme, Jelle, Corminboeuf, Clemence, Kühne, Thomas D., Manolopoulos, David E., Markland, Thomas E., Richardson, Jeremy O., Tkatchenko, Alexandre, Tribello, Gareth A., Van Speybroeck, Veronique, Ceriotti, Michele
Progress in the atomic-scale modelling of matter over the past decade has been tremendous. This progress has been brought about by improvements in methods for evaluating interatomic forces that work by either solving the electronic structure problem
Externí odkaz:
http://arxiv.org/abs/1808.03824
One of the many peculiar properties of water is the pronounced deviation of the proton momentum distribution from Maxwell-Boltzmann behaviour. This deviation from the classical limit is a manifestation of the quantum mechanical nature of protons. Its
Externí odkaz:
http://arxiv.org/abs/1805.01193
Autor:
Kapil, Venkat, Rossi, Mariana, Marsalek, Ondrej, Petraglia, Riccardo, Litman, Yair, Spura, Thomas, Cheng, Bingqing, Cuzzocrea, Alice, Meißner, Robert H., Wilkins, David M., Helfrecht, Benjamin A., Juda, Przemysław, Bienvenue, Sébastien P., Fang, Wei, Kessler, Jan, Poltavsky, Igor, Vandenbrande, Steven, Wieme, Jelle, Corminboeuf, Clemence, Kühne, Thomas D., Manolopoulos, David E., Markland, Thomas E., Richardson, Jeremy O., Tkatchenko, Alexandre, Tribello, Gareth A., Van Speybroeck, Veronique, Ceriotti, Michele
Publikováno v:
In Computer Physics Communications March 2019 236:214-223
Autor:
Cuzzocrea, Alice
With this dissertation, we contribute to the study of molecular excitations by assessing and expanding a specific electronic structure method: quantum Monte Carlo (QMC). The excited states of molecules play a central role in activating many natural p
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d7929885bc54f273126de16807e3d624
https://doi.org/10.3990/1.9789036554947
https://doi.org/10.3990/1.9789036554947
Akademický článek
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Publikováno v:
Photoinduced Processes in Embedded Systems, PPES 2018
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=narcis______::316a0116bf80da9bf4a193402c8363f3
https://research.utwente.nl/en/publications/819d949b-ce4e-4b70-a6cf-c77324d4daff
https://research.utwente.nl/en/publications/819d949b-ce4e-4b70-a6cf-c77324d4daff
Publikováno v:
ISSUE=6;TITLE=6th CHemistry As INnovating Science Conference, CHAINS 2018
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=narcis______::b3528c792c2b7b6fdd9236f78711a948
https://research.utwente.nl/en/publications/finding-the-key-to-accurate-excited-states-in-quantum-monte-carlo(1f9745c6-f618-4d8f-a4b5-cf9455d643d8).html
https://research.utwente.nl/en/publications/finding-the-key-to-accurate-excited-states-in-quantum-monte-carlo(1f9745c6-f618-4d8f-a4b5-cf9455d643d8).html
Akademický článek
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