An accurate data-based prediction of the long-term evolution of Hamiltonian systems requires a network that preserves the appropriate structure under each time step. Every Hamiltonian system contains two essential ingredients: the Poisson bracket and the Hamiltonian. Hamiltonian systems with symmetries, whose paradigm examples are the Lie-Poisson systems, have been shown to describe a broad category of physical phenomena, from satellite motion to underwater vehicles, fluids, geophysical applications, complex fluids, and plasma physics. The Poisson bracket in these systems comes from the symmetries, while the Hamiltonian comes from the underlying physics. We view the symmetry of the system as primary, hence the Lie-Poisson bracket is known exactly, whereas the Hamiltonian is regarded as coming from physics and is considered not known, or known approximately. Using this approach, we develop a network based on transformations that exactly preserve the Poisson bracket and the special functions of the Lie-Poisson systems (Casimirs) to machine precision. We present two flavors of such systems: one, where the parameters of transformations are computed from data using a dense neural network (LPNets), and another, where the composition of transformations is used as building blocks (G-LPNets). We also show how to adapt these methods to a larger class of Poisson brackets. We apply the resulting methods to several examples, such as rigid body (satellite) motion, underwater vehicles, a particle in a magnetic field, and others. The methods developed in this paper are important for the construction of accurate data-based methods for simulating the long-term dynamics of physical systems.
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http://dx.doi.org/10.1016/j.neunet.2024.106162 | DOI Listing |
J Chem Theory Comput
January 2025
Donostia International Physics Center (DIPC), 20018 Donostia, Euskadi, Spain.
We introduce a computational methodology for evaluating and analyzing spin-vibration couplings in molecular systems, enabling insights into the interplay between electronic spins and molecular vibrations. By mapping ab initio electronic structure calculations onto molecular spin Hamiltonians, our approach captures those vibrational interactions potentially driving spin relaxation process. Spin-vibration couplings, derived from Holstein and Peierls terms, highlight the pivotal role of vibrational mode symmetry in spin decoherence and efficient energy dissipation.
View Article and Find Full Text PDFJ Chem Phys
January 2025
Lehrstuhl für Theoretische Chemie, Universität Erlangen-Nürnberg, Egerlandstr. 3, D-91058 Erlangen, Germany.
Methods based on density-functional theory usually treat open-shell atoms and molecules within the spin-unrestricted Kohn-Sham (KS) formalism, which breaks symmetries in real and spin space. Symmetry breaking is possible because the KS Hamiltonian operator does not need to exhibit the full symmetry of the physical Hamiltonian operator, but only the symmetry of the spin density, which is generally lower. Symmetry breaking leads to spin contamination and prevents a proper classification of the KS wave function with respect to the symmetries of the physical electron system.
View Article and Find Full Text PDFHeliyon
July 2024
Department of Mathematics, Bangabandhu Sheikh Mujibur Rahman Science and Technology University, Gopalganj 8100, Bangladesh.
Qualitative analysis in mathematical modeling has become an important research area within the broad domain of nonlinear sciences. In the realm of qualitative analysis, the bifurcation method is one of the significant approaches for studying the structure of orbits in nonlinear dynamical systems. To apply the bifurcation method to the (2 + 1)-dimensional double-chain Deoxyribonucleic Acid system with beta derivative, the bifurcations of phase portraits and chaotic behaviors, combined with sensitivity and multi-stability analysis of this system, are examined.
View Article and Find Full Text PDFNat Commun
January 2025
Institute for Quantum Inspired and Quantum Optimization, Hamburg University of Technology, Hamburg, Germany.
Estimation of the energy of quantum many-body systems is a paradigmatic task in various research fields. In particular, efficient energy estimation may be crucial in achieving a quantum advantage for a practically relevant problem. For instance, the measurement effort poses a critical bottleneck for variational quantum algorithms.
View Article and Find Full Text PDFSci Rep
January 2025
Faculty of Physics, Semnan University, P.O.Box 35195-363, Semnan, Iran.
We derive the compact closed forms of local quantum uncertainty (LQU) and local quantum Fisher information (LQFI) for hybrid qubit-qutrit axially symmetric (AS) states. This allows us to study the quantum correlations in detail and present some essentially novel results for spin-(1/2, 1) systems, the Hamiltonian of which contains ten independent types of physically important parameters. As an application of the derived formulas, we study the behavior of these two quantum correlation measures at thermal equilibrium.
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