Zobrazeno 1 - 10
of 2 819
pro vyhledávání: '"Baiardi A."'
Exploiting inherent symmetries is a common and effective approach to speed up the simulation of quantum systems. However, efficiently accounting for non-Abelian symmetries, such as the $SU(2)$ total-spin symmetry, remains a major challenge. In fact,
Externí odkaz:
http://arxiv.org/abs/2412.14797
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
Publikováno v:
Phys. Rev. Res. 6, 043021 (2024)
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, and molecular biology. This require
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