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In the present work, we investigate dynamic interaction and response of flexible bio-inspired morphing wing structure to a low Reynolds aerodynamic load. The aspects of inspiration are as follows. First, the segmentation of the wing into…
Motivated by the recent experimental determination of the three-dimensional Fermi surface of overdoped La-based cuprate superconductors [Horio et al., Phys. Rev. Lett. 2018, 121, 077004], we revisit the tight-binding parameterization of…
Understanding the origin of the pseudogap is an essential step towards elucidating the pairing mechanism in the cuprate superconductors. Recently there has been strong experimental evidence showing that C4 symmetry breaking occurs on…
The plasma membrane of living cells is compartmentalized at multiple spatial scales ranging from the nano- to the meso-scale. This non-random organization is crucial for a large number of cellular functions. At the nanoscale, cell membranes…
A single-term density functional model for nondynamic and strong correlation is presented, based on single-determinant Kohn-Sham density functional theory. It is derived from modeling the adiabatic connection and contains only two nonlinear…
Using electrostatic coupling between an AFM tip and a metallic surface as a test interaction, we here present the measurement of the force between the tip and the surface, together with the measurement of the interaction stiffness and the…
Nanoscale fabrication and characterisation techniques critically underpin a vast range of fields, including materials science, nanoelectronics and nanobiotechnology. Focused ion beam (FIB) techniques are particularly appealing due to their…
We study the thermodynamics of bromophenyl functionalization of carbon nanotubes with respect to diameter and metallic/insulating character using density-functional theory (DFT). On one hand, we show that the activation energy for the…
We present a microscopic theory of nonlinear damping and dephasing of low-frequency eigenmodes in nano- and micro-mechanical systems. The mechanism of the both effects is scattering of thermally excited vibrational modes off the considered…
We present a rare event sampling scheme applicable to coupled electronic excited states. In particular, we extend the forward flux sampling (FFS) method for rare event sampling to a nonadiabatic version (NAFFS) that uses the trajectory…
Accurate electronic bandstructures of solids are indispensable for a wide variety of applications and should provide a sound prediction of phonon-induced band gap renormalization at finite temperatures. We employ our previously introduced…
We study the structure and morphological changes of fluids that are in contact with solid composites formed by alternating and microscopically wide stripes of two different materials. One type of the stripes interacts with the fluid via…
Because of the broken time-translation symmetry, in periodically driven vibrational systems fluctuations of different vibration components have different intensities. Fluctuations of one of the components are often squeezed, whereas…
A density functional theory (DFT) of lattice fermion models is presented, which uses the single-particle density matrix gamma_{ij} as basic variable. A simple, explicit approximation to the interaction-energy functional W[gamma] of the…
The mineral schreibersite, e.g., Fe$_3$P, is commonly found in iron-rich meteorites and could have served as an abiotic phosphorus source for prebiotic chemistry. However, atomistic calculations of its degradation chemistry generally…
As semiconductor technologies continue to scale down to the nanoscale, the efficient prediction of material properties becomes increasingly critical. The tight-binding (TB) method is a widely used semi-empirical approach that offers a…
Spectral density functions are central to the simulation of complex many body systems. Their determination requires to make approximations not only to the dynamics but also to the underlying electronic structure theory. Here, blending…
In this paper, we propose a combined modeling of molecular mechanics (MM) and the tight-binding (TB) approach, which enables us to study the effect of factors such as external local forces, constraints, and vacancy defects on electronic…
Nitrogen-vacancy (NV) centers show great potentials for nanoscale bio-sensing and bio-imaging. Nevertheless, their envisioned bio-applications suffer from intrinsic background noise due to unavoidable light scattering and autofluorescence…
Inelastic scattering of visible light (Raman effect) offers a window into properties of correlated metals such as spin, electron and lattice dynamics as well as their mutual interactions. In this review we focus on electronic and spin…