Zobrazeno 1 - 10
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pro vyhledávání: '"Baiardi, P"'
We present an implementation of a perturbative triples correction for coupled cluster including single and double excitations based on the transcorrelated Hamiltonian. Transcorrelation introduces explicit electron correlation in the electronic Hamilt
Externí odkaz:
http://arxiv.org/abs/2408.07858
Publikováno v:
J. Phys. Chem. Lett. 2024, 15, 6958-6965
We introduce a quantum information analysis of vibrational wave functions to understand complex vibrational spectra of molecules with strong anharmonic couplings and vibrational resonances. For this purpose, we define one- and two-modal entropies to
Externí odkaz:
http://arxiv.org/abs/2405.02031
Autor:
Baiardi, Martina, Burattini, Samuele, Ciatto, Giovanni, Pianini, Danilo, Omicini, Andrea, Ricci, Alessandro
We provide a taxonomy of concurrency models for BDI frameworks, elicited by analysing state-of-the-art technologies, and aimed at helping both BDI designers and developers in making informed decisions. Comparison among BDI technologies w.r.t. concurr
Externí odkaz:
http://arxiv.org/abs/2404.10421
Autor:
Baiardi, Martina, Burattini, Samuele, Ciatto, Giovanni, Pianini, Danilo, Ricci, Alessandro, Omicini, Andrea
The execution of Belief-Desire-Intention (BDI) agents in a Multi-Agent System (MAS) can be practically implemented on top of low-level concurrency mechanisms that impact on efficiency, determinism, and reproducibility. We argue that developers should
Externí odkaz:
http://arxiv.org/abs/2404.10397
Autor:
Schuhmacher, Julian, Ballarin, Marco, Baiardi, Alberto, Magnifico, Giuseppe, Tacchino, Francesco, Montangero, Simone, Tavernelli, Ivano
Hybrid Tensor Networks (hTN) offer a promising solution for encoding variational quantum states beyond the capabilities of efficient classical methods or noisy quantum computers alone. However, their practical usefulness and many operational aspects
Externí odkaz:
http://arxiv.org/abs/2404.05784
We introduce a novel computational framework for excited-states molecular quantum dynamics simulations driven by quantum computing-based electronic-structure calculations. This framework leverages the fewest-switches surface-hopping method for simula
Externí odkaz:
http://arxiv.org/abs/2402.15371
Quantum computation is one of the most promising new paradigms for the simulation of physical systems composed of electrons and atomic nuclei, with applications in chemistry, solid-state physics, materials science, or molecular biology. This requires
Externí odkaz:
http://arxiv.org/abs/2308.16873
Publikováno v:
J. Chem. Theory Comput. 2023, 19, 9329-9343
We present a novel formulation of the vibrational density matrix renormalization group (vDMRG) algorithm tailored to strongly anharmonic molecules described by general high-dimensional model representations of potential energy surfaces. For this purp
Externí odkaz:
http://arxiv.org/abs/2308.08703
Publikováno v:
J. Phys. Chem. A 2023, 127, 8943-8954
We present a symmetry projection technique for enforcing rotational and parity symmetries in nuclear-electronic Hartree-Fock wave functions, which treat electrons and nuclei on equal footing. The molecular Hamiltonian obeys rotational and parity-inve
Externí odkaz:
http://arxiv.org/abs/2307.07842
Autor:
Amaia Muñoz-Lopetegi, Simone Baiardi, Mircea Balasa, Angela Mammana, Gerard Mayà, Marcello Rossi, Mónica Serradell, Corrado Zenesini, Alice Ticca, Joan Santamaria, Sofia Dellavalle, Carles Gaig, Alex Iranzo, Piero Parchi
Publikováno v:
npj Parkinson's Disease, Vol 10, Iss 1, Pp 1-9 (2024)
Abstract We investigated the biomarker profile of neurodegeneration, Alzheimer’s and Lewy body pathology in the CSF of 148 polysomnography-confirmed patients with isolated REM sleep behavior disorder (IRBD), a condition that precedes Parkinson’s
Externí odkaz:
https://doaj.org/article/3c0ceb9607fd4beba2c1ec141a17292b