相关论文: Quantum effects in graphene monolayers: Path-integ…
Can we change the shape of a domain without altering its sizes? By introducing a size-invariant shape transformation, we propose the existence and explore the consequences of a new type of physical effect appearing at the quantum scales,…
We explore thermodynamics of a quantum membrane, with a particular application to suspended graphene membrane and with a particular focus on the thermal expansion coefficient. We show that an interplay between quantum and classical…
New interlayer intermolecular potential model was proposed and it represented ``ABAB'' staking of graphite. Hydrogen atom sputtering on graphite surface was investigated using molecular dynamics simulation. In the initial short time period,…
The thermoelectric response of high mobility single layer epitaxial graphene on silicon carbide substrates as a function of temperature and magnetic field have been investigated. For the temperature dependence of the thermopower, a strong…
Quantum computing has attracted the attention of the scientific community in the past few decades. However, despite some relevant advantages, near-term quantum devices remain severely limited by thermal effects, which induce decoherence and…
A combination of state-of-the-art theoretical methods has been used to obtain an atomic-level picture of classical and quantum ordering of protons in cold high-pressure solid hydro-gen. We focus mostly on phases II and III of hydrogen,…
Quantum dots connected to larger systems containing a continuum of states like charge reservoirs allow the theoretical study of many-body effects such as the Coulomb blockade and the Kondo effect. Here, we analyze the nonequilibrium Kondo…
The calculation of thermal conductivity in insulating solids at temperatures below the Debye temperature is problematic, due to the breakdown of classical and semi-classical approaches. In this work, we present a fully quantum methodology…
The thermo-mechanical coupling mechanism of graphene fracture under thermal gradients possesses rich applications whereas is hard to study due to its coupled non-equilibrium nature. We employ non-equilibrium molecular dynamics to study the…
Since electrons in a ballistic regime perceive a carbon nanotube or a graphene layer structure as a continuous medium, we can use the study of the quantum dynamics of one electron constrained to a curve or surface to obtain a qualitative…
Molecular dynamics with electronic friction (MDEF) approach can describe nonadiabatic effects accurately at metal surfaces in the weak nonadiabatic limit. That being said, MDEF treats nuclear motion classically, such that the nuclear…
The quantum Hall effect is widely used for the investigation of fundamental phenomena, ranging from topological phases to composite fermions. In particular, the discovery of a room temperature resistance quantum in graphene is significant…
We analyze the inelastic electron-electron scattering in undoped graphene within the Keldysh diagrammatic approach. We demonstrate that finite temperature strongly affects the screening properties of graphene, which, in turn, influences the…
The quantum entanglement phenomenon was demonstrated to operate on a bipartite entangled system composed of two single layers of graphene embedded in an electrolytic medium (which did not permit the transport of electrons) and subjected to…
In computer simulations, quantum delocalization of atomic nuclei can be modeled making use of the Path Integral (PI) formulation of quantum statistical mechanics. This approach, however, comes with a large computational cost. By restricting…
The molecular dynamics (MD) approach is an effective tool for investigating atomistic dynamical phenomena at the surface of materials under strong laser irradiation. Therefore, numerous laser ablation MD simulation studies have been…
Path integral-based simulation methodologies play a crucial role for the investigation of nuclear quantum effects by means of computer simulations. However, these techniques are significantly more demanding than corresponding classical…
The effect of the Coulomb interaction on the phase diagram of finite nuclei is studied within the Canonical Thermodynamic Model. If Coulomb effects are artificially switched off, this model shows a phenomenology consistent with the…
A new approach to simulating warm and hot dense matter that combines density functional theory based calculations of the electronic structure to classical molecular dynamics simulations with pair interaction potentials is presented. The new…
Molecular dynamics simulations at a constant electric potential are an essential tool to study electrochemical processes, providing microscopic information on the structural, thermodynamic, and dynamical properties. Despite the numerous…