Related papers: Vibrational Dynamics within the Embedded-Atom-Meth…
The structure of the rate of variation of the atomic energy for an arbitrary stationary motion of the atom in interaction with a quantum electromagnetic field is investigated. Our main purpose is to rewrite the formalism in Ref. \cite{zz}…
We present results of simulations of a em quantum Boltzmann master equation (QBME) describing the kinetics of a dilute Bose gas confined in a trapping potential in the regime of Bose condensation. The QBME is the simplest version of a…
We use empirical molecular dynamics technique to study the low-energy vibrations in a large 4096 atom model for pure amorphous silicon and a set of models with voids of different size based on it. Numerical vibrational eigenvalues and…
We have developed a formulation of density functional perturbation theory for the calculation of vibrational frequencies in molecules and solids, which uses numerical atomic orbitals as a basis set for the electronic states. The (harmonic)…
Analytic second derivatives of electrostatic embedding (EE) quantum mechanics/molecular mechanics (QM/MM) energy are important for performing vibrational analysis and simulating vibrational spectra of quantum systems interacting with an…
The classical motion of a one-dimensional chain of atoms coupled through a specific force function that depends on position shows features very similar to the Wannier-Stark problem of a quantum particle under the combined effects of a…
We calculate the $B \to\pi\ell\nu$ and $B_s \to K \ell\nu$ form factors in dynamical lattice QCD. We use the (2+1)-flavor RBC-UKQCD gauge-field ensembles generated with the domain-wall fermion and Iwasaki gauge actions. For the $b$ quarks…
Different approaches to the problem of the "quantum friction" force F acting on an atom moving with velocity v<<c parallel to a dielectric surface have resulted in different predictions for the way in which F depends on v. For instance,…
Vibronic spectra of molecules are typically described within the Franck-Condon model. Here, we show that highly resolved vibronic spectra of large organic molecules on a single layer of MoS$_{2}$ on Au(111) show spatial variations in their…
A general form of a many-body Hamiltonian is considered, which includes an interacting fermionic sub-system coupled to non-interacting extended fermionic and bosonic systems. We show that the exact dynamics of the extended bosonic system…
The problems with an emergent approach to quantum statistical mechanics are discussed and shown to follow from some of the same sources as those of quantum measurement. A wavefunction of an N atom solid is described in the ground and…
The purpose of this work is to calculate the vibrational modes of an elastically anisotropic sphere embedded in an isotropic matrix. This has important application to understanding the spectra of low-frequency Raman scattering from…
The boundary element method (BEM) enables solving three-dimensional electromagnetic problems using a two-dimensional surface mesh, making it appealing for applications ranging from electrical interconnect analysis to the design of…
We simulate structure in the vicinity of different size nanovoids using a new variant of the Molecular Statics, wherein atomic structure in the vicinity of nanovoids and the parameters that define the displacements of atoms placed in…
Nonequilibrium dynamics governed by electron-phonon (e-ph) interactions plays a key role in electronic devices and spectroscopies and is central to understanding electronic excitations in materials. The real-time Boltzmann transport…
We introduce a novel computational approach for the investigation of complex correlated electron materials which makes it possible to evaluate interatomic forces and thereby determine atomic displacements and structural transformations…
Direct dynamics methods using Gaussian wavepackets have to rely only on local properties, such as gradients and hessians at the center of the wavepacket, so as to be compatible with the usual quantum chemistry methods. Matrix elements of…
A method for calculating the Kohn--Sham exchange-correlation potential, $v_\text{XC}(\mathbf{r})$, from a given electronic wavefunction is devised and implemented. It requires on input one- and two-electron density matrices and involves…
A simple model to predict the directionality of vibrational energy flow at molecular level is presented. This model is based on a vibrational energy propagation analysis using ab intio molecular dynamics and the Fukui function and local…
We report an acoustic approach to measure the elastic properties of an extracellular matrix (ECM). This approach uses a short range evanescent waves to inject sound into the test material over a short distance using an electroded quartz…