相关论文: Quantum nuclear motion in silicene: Assessing stru…
Supercooled water is expected to exhibit a liquid--liquid phase transition between low- and high-density liquid states, possibly terminating in a liquid--liquid critical point in the experimentally difficult no man's land. Because the…
We investigate the quantum dynamics of wave packets in a class of decorated lattices, both quasiperiodic and random, where a nominal quasi-one dimensionality is introduced at local levels, bringing in a deterministic or even random…
Functionalized conjugated polymers are promising materials for electromechanical applications due to predicted giant piezoelectricity, arising from anomalously large dynamical effective charges and an enhanced response in the proximity of…
Quantum simulation aims to recreate complex many-body phenomena in controlled environments, offering insights into dynamics that are otherwise difficult to model. Existing platforms, however, are often complex and costly to scale, typically…
Large-scale atomistic calculations, using empirical potentials for modeling semiconductors, have been performed on a stressed system with linear surface defects like steps. Although the elastic limits of systems with surface defects remain…
Bosonic exchange symmetry leads to fascinating quantum phenomena, from exciton condensation in quantum materials to the superfluidity of liquid Helium-4. Unfortunately, path integral molecular dynamics (PIMD) simulations of bosons are…
We describe a path-integral approach for including nuclear quantum effects in non-adiabatic chemical dynamics simulations. For a general physical system with multiple electronic energy levels, a corresponding isomorphic Hamiltonian is…
Sintering of alumina nanoparticles is of interest both from the view of fundamental research as well as for industrial applications. Atomistic simulations are tailor-made for understanding and predicting the time- and temperature-dependent…
Molecular dynamics simulations are performed to study spatially heterogeneous dynamics in a model of viscous silica above and below the critical temperature of the mode coupling theory, $T_{MCT}$. Specifically, we follow the evolution of…
We study single- and multi-quantum transitions of the nuclear spins of ionized arsenic donors in silicon and find quadrupolar effects on the coherence times, which we link to fluctuating electrical field gradients present after the…
Kink defects in the 90-degree partial dislocation in silicon are studied using a linear-scaling density-matrix technique. The asymmetric core reconstruction plays a crucial role, generating at least four distinct kink species as well as…
Recent neutron and x-ray scattering measurements show intrinsic localized modes (ILMs) in metallic uranium and ionic sodium iodide. Here, the role ILMs play in the behavior of these materials is examined. With the thermal activation of…
Silicon carbide (SiC) is an essential material for next generation semiconductors and components for nuclear plants. It's applications are strongly dependent on its thermal conductivity, which is highly sensitive to microstructures.…
We review a molecular dynamics method for nucleon many-body systems called the quantum molecular dynamics (QMD) and our studies using this method. These studies address the structure and the dynamics of nuclear matter relevant to the…
In-medium properties derived for nuclear matter in a microscopic pi + nucleon-hole + delta-hole model are incorporated into transport simulations of nuclear collisions by means of a local-density approximation and by utilizing a local…
We have adapted classical molecular dynamics to study the structural and dynamical properties of amorphous silica surfaces. Concerning the structure, the density profile exhibits oscillations perpendicularly to the surface as observed in…
We present a study of molecular crystals, focused on the effect of nuclear quantum motion and anharmonicity on their electronic properties. We consider a system composed of relatively rigid molecules, a diamondoid crystal, and one composed…
This paper presents a first-principles study of the Debye-Waller factor and the Debye temperature for amorphous silicon ($a$-Si) from lattice-dynamical calculations and direct molecular-dynamics simulations using density-functional theory…
A thermal model of kinetic friction is assigned to a classical loaded particle moving on a fluctuating smooth surface. A sinusoidal wave resembles surface fluctuations with a relaxation time. The Hamiltonian is approximated to the mean…
Previous experimental realizations of Dicke model in atomic or ionic systems are based on global observables assuming uniform spin-boson coupling, while inevitable experimental nonuniformity on the one hand requires site-resolved…