相关论文: Improved Calculation of Vibrational Mode Lifetimes…

We use vibrational dynamical mean-field theory (VDMFT) to study the vibrational structure of type-I clathrate solids, specifically X$_8$Ga$_{16}$Ge$_{30}$, where X=Ba,Sr. These materials are cage-like chemical structures hosting loosely…

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…

Atomic lattice clocks have spurred numerous ideas for tests of fundamental physics, detection of general relativistic effects, and studies of interacting many-body systems. On the other hand, molecular structure and dynamics offer rich…

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…

Theoretical predictions of photochemical processes are essential for interpreting and understanding spectral features. Reliable quantum dynamics calculations of vibronic systems require precise modeling of anharmonic effects in the…

A longstanding limitation of first-principles calculations of substitutional alloy phase diagrams is the difficulty to account for lattice vibrations. A survey of the theoretical and experimental literature seeking to quantify the impact of…

Neutral quantum absorbers in optical lattices have emerged as a leading platform for achieving clocks with exquisite spectroscopic resolution. However, the studies of these clocks and their systematic shifts have so far been limited to…

We expand iterative numerically-exact influence functional path-integral tools and present a method capable of following the nonequilibrium time evolution of subsystems coupled to multiple bosonic and fermionic reservoirs simultaneously.…

The vibrational entropy of a solid at finite temperature is investigated from the perspective of information theory. Ab initio molecular dynamics (AIMD) simulations generate ensembles of atomic configurations at finite temperature from…

A unified approach is used to study vibrational properties of periodic systems with first-principles methods and including anharmonic effects. Our approach provides a theoretical basis for the determination of phonon-dependent quantities at…

We present a rigorously formulated, novel operator-based framework that merges ideas from condensed matter physics, continuum mechanics, and quantum-inspired theory to analyze collective virion behavior in complex environments. By modeling…

Using positional data from video-microscopy and applying the equipartition theorem for harmonic Hamiltonians, we determine the wave-vector-dependent normal mode spring constants of a two-dimensional colloidal model crystal and compare the…

We performed molecular dynamics simulations on a one-dimensional diatomic gas to investigate the possible long time scale inherent in heterogeneous Hamiltonian systems. The exponentially long time scale for energy sharing between the…

The precise theoretical determination of the geometrical parameters of molecules at the minima of their potential energy surface and of the corresponding vibrational properties are of fundamental importance for the interpretation of…

We formulate a vibrationally resolved kinetics for molecular hydrogen and its cation in the primordial Universe chemistry. Formation, destruction and relaxation processes for each vibrational level are studied and included as chemical…

We study interacting Majorana fermions in two dimensions as a low-energy effective model of a vortex lattice in two-dimensional time-reversal-invariant topological superconductors. For that purpose, we implement ab-initio quantum Monte…

The current-induced vibrational dynamics is a key factor determining the stability of molecular nanojunctions. Beyond conventional Joule heating, a different mechanism caused by nonconservative current-induced forces has been predicted for…

Molecular electronic spectra can be represented in the time domain as auto-correlation functions of the initial vibrational wavepacket. We present a derivation of the harmonic vibrational auto-correlation function that is valid for both…

Studying the jamming transition of granular and colloidal systems, has lead to a proliferation of theoretical and numerical results formulated in the language of the eigenspectrum of the dynamical matrix for these disordered system. Only…

Exact solutions for vibrational levels of diatomic molecules via the Morse potential are obtained by means of the asymptotic iteration method. It is shown that, the numerical results for the energy eigenvalues of $^{7}Li_{2}$ are all in…