Zobrazeno 1 - 10
of 74
pro vyhledávání: '"Sara Bonella"'
Publikováno v:
Applied Sciences, Vol 12, Iss 9, p 4756 (2022)
This paper reviews methods that aim at simulating nuclear quantum effects (NQEs) using generalized thermal baths. Generalized (or quantum) baths simulate statistical quantum features, and in particular zero-point energy effects, through non-Markovian
Externí odkaz:
https://doaj.org/article/0f74304464e949e497997c45709028e8
Publikováno v:
Entropy, Vol 23, Iss 2, p 146 (2021)
We illustrate how, contrary to common belief, transient Fluctuation Relations (FRs) for systems in constant external magnetic field hold without the inversion of the field. Building on previous work providing generalized time-reversal symmetries for
Externí odkaz:
https://doaj.org/article/a60dc32d16c4416bab8925096252d8d8
Autor:
Sara Bonella, Giovanni Ciccotti
Publikováno v:
Entropy, Vol 16, Iss 1, Pp 86-109 (2013)
Computing quantum dynamics in condensed matter systems is an open challenge due to the exponential scaling of exact algorithms with the number of degrees of freedom. Current methods try to reduce the cost of the calculation using classical dynamics a
Externí odkaz:
https://doaj.org/article/e3143272044743a291882f12da677f0c
Publikováno v:
Algorithms, Vol 2, Iss 2, Pp 764-789 (2009)
Considerable importance in molecular biophysics is attached to influencing by mutagenesis the specific properties of a protein family. The working hypothesis is that mutating residues at few selected positions can affect specificity. Statistical anal
Externí odkaz:
https://doaj.org/article/c319eff984ce4bf78f5ee8c2509eee8c
Publikováno v:
Symmetry, Vol 9, Iss 7, p 120 (2017)
We derive the quantum analogues of some recently discovered symmetry relations for time correlation functions in systems subject to a constant magnetic field. The symmetry relations deal with the effect of time reversal and do not require—as in the
Externí odkaz:
https://doaj.org/article/31d6db0e3d494edb8b79638ae3d3d883
Publikováno v:
Letters in Mathematical Physics. 113
We show how to construct, by exploiting adiabatic time and length scale separation between atomistic and continuum mechanics, a multiscale scheme for continuum dynamics free from macroscopic constitutive modeling. To do so, we introduce a new set of
Autor:
Alessandro Coretti, Camille Bacon, Roxanne Berthin, Alessandra Serva, Laura Scalfi, Iurii Chubak, Kateryna Goloviznina, Matthieu Haefele, Abel Marin-Laflèche, Benjamin Rotenberg, Sara Bonella, Mathieu Salanne
Publikováno v:
Journal of Chemical Physics
Journal of Chemical Physics, 2022, 157 (18), pp.184801. ⟨10.1063/5.0101777⟩
Journal of Chemical Physics, 2022, 157 (18), pp.184801. ⟨10.1063/5.0101777⟩
International audience; Electrochemistry is central to many applications, ranging from biology to energy science. Studies now involve a wide range of techniques, both experimental and theoretical. Modeling and simulations methods, such as density fun
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4441a37da35ab2881021405a92df5507
https://hal.sorbonne-universite.fr/hal-03843736/file/JCP22-AR-FMS2022-01907.pdf
https://hal.sorbonne-universite.fr/hal-03843736/file/JCP22-AR-FMS2022-01907.pdf
A new algorithm for efficient and fully time-reversible integration of first-principles molecular dynamics based on orbital-free density functional theory (OFDFT) is presented. The algorithm adapts to this nontrivial case, the recently introduced Mas
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::984fbaf150123d28d11e78937a05d465
In several domains of physics, including first principle simulations and classical models for polarizable systems, the minimization of an energy function with respect to a set of auxiliary variables must be performed to define the dynamics of physica
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c417efe92e3c1bf5b4b3cbf2981b8220
http://arxiv.org/abs/2104.11650
http://arxiv.org/abs/2104.11650
Publikováno v:
Physical Review E. 103