Related papers: Atomic motion in solids with dimpled potentials
Nitrogen represents an archetypal example of material exhibiting a pressure driven transformation from molecular to polymeric state. Detailed investigations of such transformations are challenging because of a large kinetic barrier between…
Lithium transition metal phospho-olivines are useful electrode materials, owing to their stability, high safety, low cost and cyclability. We report phonon studies using neutron inelastic scattering experiments, ab-initio density functional…
Phase change memory has been developed into a mature technology capable of storing information in a fast and non-volatile way, with potential for neuromorphic computing applications. However, its future impact in electronics depends…
Recent advances in Generalized Ensemble simulations and microcanonical analysis allowed the investigation of structural transitions in polymer models over a broad range of local bending and torsion strengths. It is reasonable to argue that…
We theoretically study the dynamics of typical optomechanical systems, consisting of a passive optical mode and an active mechanical mode, in the $\mathcal{PT}$- and broken-$\mathcal{PT}$-symmetric regimes. By fully analytical treatments…
We present numerical studies of the transport dynamics of a charged soliton in conjugated polymers under the influence of an external time-dependent electric field. All relevant electron-phonon and electron-electron interactions are nearly…
We extend the nested sampling algorithm to simulate materials under periodic boundary and constant pressure conditions, and show how it can be used to determine the complete equilibrium phase diagram, for a given potential energy function,…
We present the first realization of the generalized pseudoatom concept introduced by Ball, and adopt the name enatom to minimize confusion. This enatom, which consists of a unique decomposition of the total charge density (or potential) of…
The driving of vibrational motion by external electric fields is a topic of continued interest, due to the possibility of assessing new or metastable material phases with desirable properties. Here, we combine ab initio molecular dynamics…
Quantum manipulation of individual phonons could offer new resources for studying fundamental physics and creating an innovative platform in quantum information science. Here, we propose to generate quantum states of strongly correlated…
Conduction electrons in metallic nano-objects ($\rm 1\,nm = 10^{-9}\, m$) behave as mobile negative charges confined by a fixed positively-charged background, the atomic ions. In many respects, this electron gas displays typical plasma…
Cold atoms, loaded into an optical lattice with double-well sites, are considered. Pseudospin representation for an effective Hamiltonian is derived. The system in equilibrium displays two phases, ordered and disordered. The second-order…
Inspired by recent experiments on chromosomal dynamics, we introduce an exactly solvable model for the interaction between a flexible polymer and a set of motor-like enzymes. The enzymes can bind and unbind to specific sites of the polymer…
Bimorph films curl in response to temperature. The degree of curvature typically varies linearly with temperature and in proportion to the difference in thermal expansion of the individual layers. In many applications, such as controlling a…
A mechanically-based structural optimization method is utilized to explore the phenomena of jamming for assemblies of frictionless Platonic solids. Systems of these regular convex polyhedra exhibit mechanically stable phases with density…
A new approach is developed to integrate numerically the equations of motion for systems of interacting rigid polyatomic molecules. With the aid of a leapfrog framework, we directly involve principal angular velocities into the integration,…
Structural heterogeneity of amorphous solids present difficult challenges that stymie the prediction of plastic events, which are intimately connected to their mechanical behavior. Based on a perturbation analysis of the potential energy…
We argue that an ionic lattice surrounded by a Fermi liquid changes phase several times under pressure, oscillating between the symmetric phase and a low-symmetry dimerized structure, as a consequence of Friedel oscillations in the pair…
The motion of metastable helium atoms travelling through a standing light wave is investigated with a semi-classical numerical model. The results of a calculation including the velocity dependence of the dipole force are compared with those…
Based on recent calculations of the self-diffusion (SD) coefficient in amorphous silicon (a-Si) by classical Molecular Dynamics simulation [M. Posselt, H. Bracht, and D. Radi\'c, J. Appl. Phys. 131, 035102 (2022)] detailed investigations on…