相关论文: Bootstrap kernel for organic low dimensional syste…
In the present work, first-principles calculations based on the density functional theory (DFT), GW approximation and Bethe-Salpeter equation (BSE) are performed to study the electronic and optical properties of penta-graphene (PG)…
Accurately simulating molecular vibronic spectra remains computationally challenging due to the exponential scaling of required calculations. Here, we show that employing the linear coupling model within the gaussian boson sampling…
Vertical integration of two-dimensional materials has recently emerged as an exciting method for the design of novel electronic and optoelectronic devices. Using density functional theory, we investigatethe structural and electronic…
The study deals with the Payne effect (a substantial decrease in the storage modulus of a particle-reinforced elastomer with an increase in the amplitude of mechanical oscillations). The influence of temperature, concentration of filler and…
The broadening in photoelectron spectra of polymers can be attributed to several factors, such as light source spread, spectrometer resolution, finite lifetime of the hole state, and solid-state effects. Here, for the first time, we set up…
We investigate the spontaneous emission lifetime of a quantum emitter near a substrate coated with phosphorene under the influence of uniaxial strain. We consider both electric dipole and magnetic dipole-mediated spontaneous transitions…
We have performed a comprehensive computational study of the vibrational properties and electron-phonon couplings in the three known polymorphs of pentacene. Vibrational patterns and electron-phonon interactions were calculated at several…
Linear and nonlinear optical lineshapes reveal details of excitonic structure in semiconductor polymers. We implement absorption, photoluminescence, and transient absorption spectroscopies in DPP-DTT, an electron push-pull copolymer, to…
A non-trivial interplay between quantum coherence and dissipative environment-driven dynamics is becoming increasingly recognised as key for efficient energy transport in photosynthetic pigment-protein complexes, and converting these…
Limit cycle oscillations are phenomena arising in nonlinear dynamical systems and characterized by periodic, locally-stable, and self-sustained state trajectories. Systems controlled in a closed loop along a periodic trajectory can also be…
Quantitative analysis of the dynamics of tiny cellular and sub-cellular structures, known as particles, in time-lapse cell microscopy sequences requires the development of a reliable multi-target tracking method capable of tracking numerous…
The beam-beam effects of the PEP-II as an asymmetric collider are studied with strong-strong simulations using a newly developed particle-in-cell (PIC) code. The simulated luminosity agrees with the measured one within 10% in a large range…
Graphene is a two-dimensional carbon material which exhibits exceptional properties, making it highly suitable for a wide range of applications. Practical graphene fabrication often yields a polycrystalline structure with many inherent…
We perform a detailed analysis of the contact force network in a dense confined packing of pentagonal particles simulated by means of the contact dynamics method. The effect of particle shape is evidenced by comparing the data from pentagon…
We present a detailed study of the exact-exchange (EXX) kernel of time-dependent density functional theory with an emphasis on its discontinuity at integer particle numbers. It was recently found that this exact property leads to sharp…
We have examined the singlet excitons in two representatives of acene-type (tetracene and pentacene) and phenacene-type (chrysene and picene) molecular crystals, respectively, using electron energy-loss spectroscopy at low temperatures. We…
We discuss the physical properties and accuracy of three distinct dynamical (ie, frequency-dependent) kernels for the computation of optical excitations within linear response theory: i) an a priori built kernel inspired by the dressed…
By taking account of the electric-field-induced charge screening, a self-consistent calculation within the framework of the tight-binding approach is employed to obtain the electronic band structure of gated multilayer phosphorene and the…
High-throughput material screening for the discovery and design of novel functional materials requires automatized analyses of theoretical and experimental data. Here we study the subject of human-free analyses of one-dimensional…
We have revealed the decisive role of grain-boundary-induced strain fields in electron scattering in polycrystalline graphene. To this end, we have formulated the model based on Boltzmann transport theory which properly takes into account…