Related papers: Exploring Conformational Landscapes Along Anharmon…
At room temperature, low frequency vibrations at far-infrared frequencies are thermally excited ($k_B T > h \nu$) and not restricted to harmonic fluctuations around a single potential energy minimum. For folded proteins, these intrinsically…
Protein function does not solely depend on structure but often relies on dynamical transitions between distinct conformations. Despite this fact, our ability to characterize or predict protein dynamics is substantially less developed…
We compare the harmonic and anharmonic properties of the vibrational modes in 3-dimensional jammed packings of frictionless spheres interacting via repulsive, finite range potentials. A crossover frequency is apparent in the density of…
While the vibrational thermodynamics of materials with small anharmonicity at low temperatures has been understood well based on the harmonic phonons approximation; at high temperatures, this understanding must accommodate how phonons…
Anharmonic lattice vibrations play a key role in many physical phenomena. They govern the heat conductivity of solids, strongly affect the phonon spectra, play a prominent role in soft mode phase transitions, allow ultrafast engineering of…
Anharmonicities provide a wealth of information about the vibrational dynamics, mode coupling and energy transfer within a polyatomic system. In this contribution we show how driven molecular dynamics trajectories can be used to extract…
Ensuring a satisfactory statistical convergence of anharmonic thermodynamic properties requires sampling of many atomic configurations, however the methods to obtain those necessarily produce correlated samples, thereby reducing the…
Anomaly detection is crucial in industrial product quality inspection. Failing to detect tiny defects often leads to serious consequences. Existing methods face a structure-semantics trade-off: structure-oriented models (such as…
Understanding the vibrational and thermal properties of amorphous solids is one of the most discussed and long-standing issues in condensed matter physics. Recent works have made significant steps towards understanding harmonic vibrational…
Molecular dynamics (MD) simulations are useful in obtaining thermodynamic and kinetic properties of bio-molecules but are limited by the timescale barrier, i.e., we may be unable to efficiently obtain properties because we need to run…
The low-frequency range of vibrational spectra is sensitive to collective vibrations of the lattice. In molecular crystals, it can be decisive to identify the structure of different polymorphs, and in addition, it plays an important role on…
Anharmonic lattice vibrations govern the thermal dynamics in materials and present how the atoms interact and how they conduct heat. An indepth understanding of the microscopic mechanism of phonon anharmonicity in condensed systems is…
Conformational dynamics of biomolecules are of fundamental importance for their function. Single-molecule F\"orster Resonance Energy Transfer (smFRET) is a powerful approach to inform on the structure and the dynamics of labeled molecules.…
Because of the broken time-translation symmetry, in periodically driven vibrational systems fluctuations of different vibration components have different intensities. Fluctuations of one of the components are often squeezed, whereas…
The anharmonicity of the acoustic phonon dispersion of graphene has been studied by the harmonic linear response (HLR) approach at finite temperature. This is a non-perturbative method based on the linear response of the system to applied…
Two approximations, namely the subseismic approximation and the anelastic approximation, are presently used to filter out the acoustic modes when computing low frequency modes of a star (gravity modes or inertial modes). In a precedent…
In a two-part publication, we propose and analyze a formal foundation for practical calculations of vibrational mode lifetimes in solids. The approach is based on a recursion method analysis of the Liouvillian. In the first part, we derived…
The evaluation of collective modes is fundamental in the analysis of molecular dynamics simulations. Several methods are available to extract that information, i.e normal mode analysis, principal component and spectral analysis of…
The acoustic wave-propagation without mean flow and heat flux can be described in terms of velocity and pressure by the compressible nonlinear Navier-Stokes equations, where boundary layers appear at walls due to the viscosity and a…
Understanding mechanisms for energy dissipation from nanoparticles in contact with large samples is a central problem in describing friction microscopically. Calculation of the reduced density matrix appears to be the most suitable metho to…