相关论文: A comparison between algebraic models of molecular…

Adaptive Molecular Resolution approaches in Molecular Dynamics are becoming relevant tools for the analysis of molecular liquids characterized by the interplay of different physical scales. The essential difference among these methods is in…

Standard kernels such as Mat\'ern or RBF kernels only encode simple monotonic dependencies within the input space. Spectral mixture kernels have been proposed as general-purpose, flexible kernels for learning and discovering more…

We present a detailed study of the non-linear thermoelectric properties of a molecular junction, represented by a dissipative Anderson-Holstein model. A single orbital level with strong Coulomb interaction is coupled to a localized…

Multi-dimensional spectroscopy represents a particularly insightful tool for investigating the interplay of nuclear and electronic dynamics, which plays an important role in a number of photophysical processes and photochemical reactions.…

We propose an alternative to the usual time--independent Born--Oppenheimer approximation that is specifically designed to describe molecules with symmetrical Hydrogen bonds. In our approach, the masses of the Hydrogen nuclei are scaled…

Determining the vibrational structure of a molecule is central to fundamental applications in several areas, from atmospheric science to catalysis, fuel combustion modeling, biochemical imaging, and astrochemistry. However, when significant…

We consider a fully quadratic vibronic model Hamiltonian for studying photoinduced electronic transitions through conical intersections. Using a second order perturbative approximation for diabatic couplings we derive an analytical…

We introduce a novel approach to measure the behavior of a geometric operator before and after coarsening. By comparing eigenvectors of the input operator and its coarsened counterpart, we can quantitatively and visually analyze how well…

Electronic transitions involving core-level orbitals offer a localized, atomic-site and element specific peek window into statistical systems such as molecular liquids. Although formally understood, the complex relation between structure…

In this paper we propose an algebraic formalization of connectors in the quantitative setting, in order to address their non-functional features in architectures of component-based systems. We firstly present a weighted Algebra of…

A two-parameter deformation of the Lie algebra u$_2$ is used, in conjunction with the rotor system and the oscillator system, to generate a model for rotation-vibration spectroscopy of molecules and nuclei.

Lie-algebraic and quantum-algebraic techniques are used in the analysis of thermodynamic properties of molecules and solids. The local anharmonic effects are described by a Morse-like potential associated with the $su(2)$ algebra. A…

A Maple code is presented for algebraic collective model (ACM) calculations. The ACM is an algebraic version of the Bohr model of the atomic nucleus, in which all required matrix elements are derived by exploiting the model's SU(1,1) x…

Molecules constitute compact hybrid quantum optical systems that can interface photons, electronic degrees of freedom, localized mechanical vibrations and phonons. In particular, the strong vibronic interaction between electrons and nuclear…

Language theory, symbolic dynamics, modelisation of viral insertion into the genetic code of a host cell motivate the introduction of new types of bialgebras whose coalgebra parts are not necessarily coassociative. One of the aim of this…

We exploit the rich algebraic structure of the interacting boson model to explain the notion of partial dynamical symmetry (PDS), and present a procedure for constructing Hamiltonians with this property. We demonstrate the relevance of PDS…

We uncover the very rich graph topology of generic bounded non-Hermitian spectra, distinct from the topology of conventional band invariants and complex spectral winding. The graph configuration of complex spectra are characterized by the…

Statistical learning methods show great promise in providing an accurate prediction of materials and molecular properties, while minimizing the need for computationally demanding electronic structure calculations. The accuracy and…

The tensor properties of all the generators of Sp(12,R) - the group of dynamical symmetry of the Interacting Vector Boson Model (IVBM), are given with respect to the reduction chain Sp(12,R) $\supset $ U(6) $\supset $ U(3) x U(2) $\supset $…

Developing ideas based on combinatorial formulas for characteristic classes we introduce the algebra modeling secondary characteristic classes associated to $N$ connections. Certain elements of the algebra correspond to the ordinary and…