Related papers: Quantum effects in structural and elastic properti…
We investigate the influence of quantum effects on the dielectric and piezoelectric properties of barium titanate in its (low-temperature) rhombohedral phase, and show the strongly anharmonic character of this system even at low…
Jamming is a geometric phase transition occurring in dense particle systems in the absence of temperature. We use computer simulations to analyse the effect of thermal fluctuations on several signatures of the transition. We show that…
The atomic structure of nanomaterials is often studied using transmission electron microscopy. In addition to image formation, the energetic electrons may also cause damage while impinging on the sample. In a good conductor such as graphene…
We discuss effects of loss of coherence in low energy quantum systems caused by or related to gravitation, referred to as gravitational decoherence. These effects, resulting from random metric fluctuations, for instance, promise to be…
Using a tight-binding atomistic simulation, we simulate the recent atomic-force microscopy experiments probing the slipperiness of graphene flakes made slide against a graphite surface. Compared to previous theoretical models, where the…
We study numerically time evolution in classical lattices with weak or moderate nonlinearity which leads to interactions between linear modes. Our results show that in a certain strength range a moderate nonlinearity generates a dynamical…
We investigate the nonconservative open-system dynamics of an atom in a generic complex structured electromagnetic environment at temperature $T$. In such systems, when the atom moves along a translation-invariant axis of the environment, a…
Many electronic systems exhibit striking features in their dynamical response over a prominent range of experimental parameters. While there are empirical suggestions of particular increasing length scales that accompany such transitions,…
We investigate the structural and thermodynamic properties of high-pressure ice by incorporating quantum anharmonicity at a non-perturbative level. Quantum fluctuations reduce the critical pressure of the phase transition between phase VIII…
Unlike the more common local conductance spectroscopy, nonlocal conductance can differentiate between nontopological zero-energy modes localized around inhomogeneities, and true Majorana edge modes in the topological phase. In particular,…
Quantum effects of lattice vibration play a major role in many physical properties of condensed matter systems, including thermal properties such as specific heat, structural phase transition, as well as phenomena such as quantum crystal…
By molecular dynamics simulation, the chemical vapor deposition of amorphous carbon onto graphite and diamond surfaces was studied. In particular, we investigated the effect of source H/C ratio, which is the ratio of the number of hydrogen…
Novel two-dimensional (2D) atomically flat materials, such as graphene and transition-metal dichalcogenides, exhibit unconventional Dirac electronic spectra. We propose to effectively engineer their interactions with cold atoms in…
We show that the quantum reflection coefficient of ultracold heavy atoms scattering off a dielectric surface can be tuned in a wide range by suitable choice of surface and environment temperatures. This effect results from a temperature…
Graphene is a two-dimensional (2D) material with over 100-fold anisotropy of heat flow between the in-plane and out-of-plane directions. High in-plane thermal conductivity is due to covalent sp2 bonding between carbon atoms, whereas…
We report several quantum interference effects in graphene grown by chemical vapor deposition. A crossover between weak localization and weak antilocalization effects is observed when varying the gate voltage and we discuss the underlying…
The recent advancement of quantum computer hardware offers the potential to simulate quantum many-body systems beyond the capability of its classical counterparts. However, most current works focus on simulating the ground-state properties…
We investigate the effect of nuclear quantum effects (NQEs) of hydrogen atoms on the elasticity of ice VII at high pressure and ambient temperature conditions using ab initio path-integral molecular dynamics (PIMD) calculations. We find…
A disorder-order transition from amorphous carbon (aC) to layered amorphous graphene (LAG) has been predicted using ab-initio methods. Amorphous carbon at densities close to the graphitic density show a strong proclivity to layer in NVT…
In this paper, we investigate the use of variational quantum algorithms for simulating the thermodynamic properties of dinuclear metal complexes. Our study highlights the potential of quantum computing to transform advanced simulations and…