Výsledky vyhledávání - "Zoccante Alberto"

Akademický článek

Molecular surface coverage standards by reference-free GIXRF supporting SERS and SEIRA substrate benchmarking

Autor: Cara Eleonora, Hönicke Philipp, Kayser Yves, Beckhoff Burkhard, Giovannozzi Andrea M., Klapetek Petr, Zoccante Alberto, Cossi Maurizio, Tay Li-Lin, Boarino Luca, Ferrarese Lupi Federico

Publikováno v: Nanophotonics, Vol 13, Iss 25, Pp 4605-4614 (2024)

Non-destructive reference-free grazing incidence X-ray fluorescence (RF-GIXRF) is proposed as a highly effective analytical technique for extracting molecular arrangement density in self-assembled monolayers. The establishment of surface density stan

Externí odkaz: https://doaj.org/article/23ebd6e5455c4289867faaea026d3d7b

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Time-dependent coupled cluster with orthogonal adaptive basis functions: General formalism and application to the vibrational problem

Autor: Højlund, Mads Greisen, Zoccante, Alberto, Christiansen, Ove

We derive equations of motion for bivariational wave functions with orthogonal adaptive basis sets and specialize the formalism to the coupled cluster ansatz. The equations are related to the biorthogonal case in a transparent way, and similarities a

Externí odkaz: http://arxiv.org/abs/2311.01975

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Efficient time-dependent vibrational coupled cluster computations with time-dependent basis sets at the two-mode coupling level: full and hybrid TDMVCC[2]

Autor: Jensen, Andreas Buchgraitz, Højlund, Mads Greisen, Zoccante, Alberto, Madsen, Niels Kristian, Christiansen, Ove

The computation of the nuclear quantum dynamics of molecules is challenging, requiring both accuracy and efficiency to be applicable to systems of interest. Recently, theories have been developed for employing time-dependent basis functions (denoted

Externí odkaz: http://arxiv.org/abs/2308.15245

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General exponential basis set parametrization: Application to time-dependent bivariational wave functions

Autor: Højlund, Mads Greisen, Zoccante, Alberto, Christiansen, Ove

We present equations of motion (EOMs) for general time-dependent wave functions with exponentially parametrized biorthogonal basis sets. The equations are fully bivariational in the sense of the time-dependent bivariational principle (TDBVP) and offe

Externí odkaz: http://arxiv.org/abs/2303.17287

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Akademický článek

Time-dependent coupled cluster with orthogonal adaptive basis functions: General formalism and application to the vibrational problem.

Autor: Højlund, Mads Greisen, Zoccante, Alberto, Christiansen, Ove

Publikováno v: Journal of Chemical Physics; 1/14/2024, Vol. 160 Issue 2, p1-20, 20p

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Akademický článek

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Linked Coupled Cluster Monte Carlo

Autor: Franklin, Ruth S. T., Spencer, James S., Zoccante, Alberto, Thom, Alex J. W.

Publikováno v: J. Chem. Phys. 144, 044111 (2016)

We consider a new formulation of the stochastic coupled cluster method in terms of the similarity transformed Hamiltonian. We show that improvement in the granularity with which the wavefunction is represented results in a reduction in the critical p

Externí odkaz: http://arxiv.org/abs/1511.08129

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