Related papers: Probing rotational wave-packet dynamics with the s…
The main chain dihedral angles play an important role to decide the protein conformation. The native states of a protein can be regard as an ensemble of a lot of similar conformations, in different conformations the main chain dihedral…
We propose a general strategy for reduced order modeling of systems that display highly nonlinear oscillations. By considering a continuous family of forced periodic orbits defined in relation to a stable fixed point and subsequently…
We show how spectral submanifold theory can be used to construct reduced-order models for harmonically excited mechanical systems with internal resonances. Efficient calculations of periodic and quasi-periodic responses with the…
We find that hexagonal structures forming in semiconductor resonators can range from coherent patterns to arrangements of loosely bound spatial solitons, which can be individually switched. Such incoherent arrangements are stabilized by…
We study a general problem of the translational/rotational/vibrational/electronic dynamics of a diatomic molecule exposed to an interaction with an arbitrary external electromagnetic field. The theory developed in this paper is relevant to…
The performance of organic optoelectronic devices is critically dependent on how molecules orient within organic thin films. Yet, standard characterization techniques only reveal the first and second moments of the molecular orientation…
An attempt is made to bypass spectral analysis and fit internal coordinates of radicals directly to experimental liquid- and solid-state electron spin resonance (ESR) spectra. We take advantage of the recently introduced large-scale spin…
The Hamiltonian dynamics of chains of nonlinearly coupled particles is numerically investigated in two and three dimensions. Simple, off-lattice homopolymer models are used to represent the interparticle potentials. Time averages of…
We report on experiments to measure the temporal and spatial evolution of packing arrangements of anisotropic, cylindrical granular material, using high-resolution capacitive monitoring. In these experiments, the particle configurations…
We analyze the influence of different recombination scenarios, involving one or two centers, on high-order harmonic generation (HHG) in diatomic molecules, for different values of the internuclear separation. We work within the strong-field…
Strongly-correlated systems in non-Hermitian models are an emergent area of research. Here we consider a non-Hermitian Hubbard model, where the single-particle hopping amplitudes on the lattice are not reciprocal, and provide exact…
In this paper we study bipartite quantum correlations using techniques from tracial noncommutative polynomial optimization. We construct a hierarchy of semidefinite programming lower bounds on the minimal entanglement dimension of a…
Axial segregation of a binary mixture of grains in a rotating drum is studied using Molecular Dynamics (MD) simulations. A force scheme leading to a constant restitution coefficient is used and shows that axial segregation is possible…
The motion of chemical bonds within molecules can be observed in real time, in the form of vibrational wavepackets prepared and interrogated through ultrafast nonlinear spectroscopy. Such nonlinear optical measurements are commonly…
The nonlinear aspect of gravitational wave generation that produces power at harmonics of the orbital frequency, above the fundamental quadrupole frequency, is examined to see what information about the source is contained in these higher…
Molecular dynamics simulations are indispensable for exploring the behavior of atoms and molecules. Grounded in quantum mechanical principles, quantum molecular dynamics provides high predictive power but its computational cost is dominated…
We present a new theory that the molecular high order harmonic generation in an intense laser field is determined by molecular internal symmetry and momentum distribution of the tunneling-ionized electron. The molecular internal symmetry…
The strength of the spin-orbit interaction relevant to transport in a low dimensional structure depends critically on the relative geometrical arrangement of current carrying orbitals. Recent tight-binding orbital models for spin transport…
We present simulations and a theoretical treatment of vertically vibrated granular media. The systems considered are confined in narrow quasi-two-dimensional and quasi-one-dimensional (column) geometries, where the vertical extension of the…
Dimension reduction for high-dimensional compositional data plays an important role in many fields, where the principal component analysis of the basis covariance matrix is of scientific interest. In practice, however, the basis variables…