相关论文: Effects of Nuclear Vibrations on the Energetics of…

We present an accurate computational study of the electronic structure and lattice dynamics of solid molecular hydrogen at high pressure. The band-gap energies of the $C2/c$, $Pc$, and $P6_3/m$ structures at pressures of 250, 300, and 350…

Based on quantum-mechanical path-integral molecular dynamics simulations the impact of nuclear quantum effects on the vibrational and hydrogen bond dynamics in liquid water is investigated. The instantaneous fluctuations in the frequencies…

This paper explores the interplay between quantum nuclear motion and anharmonicity, which causes nontrivial effects on the structural and dynamical characteristics of silicene, a two-dimensional (2D) allotrope of silicon with interesting…

Nuclear quantum effects (NQE) tend to generate delocalized molecular dynamics due to the inclusion of the zero point energy and its coupling with the anharmonicities in interatomic interactions. Here, we present evidence that NQE often…

Path-integral molecular dynamics (PIMD) simulations have been carried out to study the influence of quantum dynamics of carbon atoms on the properties of a single graphene layer. Finite-temperature properties were analyzed in the range from…

Graphene bilayers display peculiar electronic and mechanical characteristics associated to their two-dimensional character and relative disposition of the sheets. Here we study nuclear quantum effects in graphene bilayers by using…

Neutrino telescopes like IceCube, KM3NeT and Baikal-GVD offer physicists the opportunity to study neutrinos with energies far beyond the reach of terrestrial accelerators. These neutrinos are used to study high-energy neutrino interactions…

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…

We have applied path integral molecular dynamics simulations to investigate nuclear quantum effects on the vibrational dynamics of water molecules at the water-air interface. The instantaneous fluctuations in the frequencies of the O-H…

Electron dynamics at weakly bound interfaces of organic/inorganic materials are easily influenced by large-amplitude nuclear motion. In this work, we investigate the effects of different approximations to the equilibrium nuclear…

Organic molecular solids can exhibit rich phase diagrams. In addition to structurally unique phases, translational and rotational degrees of freedom can melt at different state points, giving rise to partially disordered solid phases. The…

The accurate incorporation of nuclear quantum effects in large-scale molecular dynamics (MD) simulations remains a significant challenge. Recently, we combined constrained nuclear-electronic orbital (CNEO) theory with classical MD and…

We assess how quantum-mechanical effects associated with high-frequency chromophore vibrations influence excitation energy transfer in biological light-harvesting complexes. We begin with a mixed quantum-classical theory that combines a…

We have examined the influence of rotation on the potential energy and the transport coefficients of the collective motion (friction and mass coefficients). For axially symmetric deformation of nucleus Th-224 we have found that at…

It is demonstrated that non-equilibrium vibrational effects are enhanced in molecular devices for which the effective potential for vibrations is sensitive to the charge state of the device. We calculate the electron tunneling current…

The quantitative description of the effects of nuclear dynamics on the measured neutrino-nucleus cross sections -- needed to reduce the systematic uncertainty of long baseline neutrino oscillation experiments -- involves severe…

Couplings between relative motion and internal structures are known to affect fusion barriers by dynamically modifying the densities of the colliding nuclei. The effect is expected to be stronger at energies near the barrier top, where…

To take into account nuclear quantum effects on the dynamics of atoms, the path integral molecular dynamics (PIMD) method used since 1980s is based on the formalism developed by R. P. Feynman. However, the huge computation time required for…

This manuscript investigates the potential effect of a nuclear-disturbed atmospheric environment on the signal attenuation of a ground/satellite transmitter/receiver system for both classical optical and quantum communications applications.…

In the space environment, instruments onboard of spacecrafts can be affected by displacement damage due to radiation. The differential scattering cross section for screened nucleus--nucleus interactions - i.e., including the effects due to…