Related papers: Quantum nuclear motion in silicene: Assessing stru…
Exposing a molecule to intense light pulses may bring this molecule to a nonstationary quantum state, thus launching correlated dynamics of electronic and nuclear subsystems. Although much had been achieved in the understanding of…
We present a path integral formalism for the intrinsic quantum dynamics of magnetic skyrmions coupled to a thermal background of magnetic fluctuations. Upon promoting the skyrmion's collective coordinate $\boldsymbol{R}$ to a dynamic…
We investigate quantum Hall effects in silicene by applying electric field $E_z$ parallel to magnetic field. Silicene is a monolayer of silicon atoms forming a two-dimensional honeycomb lattice, and shares almost every remarkable property…
We resolve the thermal motion of a high-stress silicon nitride nanobeam at frequencies far below its fundamental flexural resonance (3.4 MHz) using cavity-enhanced optical interferometry. Over two decades, the displacement spectrum is…
Water molecules adsorbed on inorganic substrates play an important role in several technological applications. In the presence of light atoms in adsorbates, nuclear quantum effects (NQE) influence properties of these systems. In this work,…
In quantum/classical (QM/CM) partitioning methods for multi-scale modeling, one is often forced to introduce uncontrolled phenomenological effects of the environment (CM) in the quantum (QM) domain as ab initio quantum calculations are…
Structural, vibrational and thermal properties of densified sodium silicate (NS2) are investigated with classical molecular dynamics simulations of the glass and the liquid state. A systematic investigation of the glass structure with…
Shell effects in atomic nuclei are a quantum mechanical manifestation of the single--particle motion of the nucleons. They are directly related to the structure and fluctuations of the single--particle spectrum. Our understanding of these…
Thermal properties of asymmetric nuclear matter are studied within a self-consistent thermal model using an isospin and momentum dependent interaction (MDI) constrained by the isospin diffusion data in heavy-ion collisions, a…
Statistical properties of the antisymmetrized molecular dynamics (AMD) are classical in the case of nucleon emission processes, while they are quantum mechanical for the processes without nucleon emission. We first clarify that there…
Predictive modeling of the phonon/thermal transport properties of materials is vital to rational design for a diverse spectrum of engineering applications. Classical Molecular Dynamics (MD) simulations serve as a tool to simulate the time…
The uncertainty principle guarantees a non-zero value for the positional uncertainty, $\left\langle \Delta x^2\right\rangle > 0$, even without thermal fluctuations. This implies that quantum fluctuations inherently enhance positional…
Isotopic substitution, which can be realized both in experiment and computer simulations, is a direct approach to assess the role of nuclear quantum effects on the structure and dynamics of matter. Yet, the impact of nuclear quantum effects…
Quantum dot (QD) lay-outs are becoming more complex as the technology is being applied to more complex multi-QD structures. This increase in complexity requires improved capacitance modeling both for design and accurate interpretation of QD…
As the calorimetric method of neutrino-energy reconstruction is generally considered to be largely insensitive to nuclear effects, its application seems to be an effective way for reducing systematic uncertainties in oscillation…
Thermal properties of graphene monolayers are studied by path-integral molecular dynamics (PIMD) simulations, which take into account the quantization of vibrational modes in the crystalline membrane, and allow one to consider anharmonic…
Numerical computations of transport coefficients at low temperatures are presented for shapes typically encountered in nuclear fission. The influence of quantum effects of the nucleonic degrees of freedom is examined, with pair correlations…
Nuclear quantum effects (NQEs) on the structures and transport properties of dense liquid hydrogen at densities of 10-100 g/cm3 and temperatures of 0.1-1 eV are fully assessed using \textit{ab initio} path-integral molecular dynamics…
Using molecular dynamics simulations we study the thermodynamic behavior of a single-component covalent material described by the recently proposed Environment-Dependent Interatomic Potential (EDIP). The parameterization of EDIP for silicon…
Micellar aqueous solutions of ionic surfactants have been observed to exhibit proton delocalization (the nuclear quantum effect) and to oscillate between a low density (LDL) and a high density (HDL) state of water state at a fixed…