Related papers: Design principles for the energy level tuning in d…
This is a follow-up of our recently proposed work on pseudopotential calculation (Ref. [21]) of atoms and molecules within DFT framework, using cartesian coordinate grid. Detailed results are presented to demonstrate the usefulness,…
Open fermion systems with energy-independent bilinear coupling to a fermionic environment have been shown to obey a general duality relation [Phys. Rev. B 93, 81411 (2016)] which allows for a drastic simplification of time-evolution…
We employ molecular dynamics simulations to explore how internal flexibility affects phase transitions in soft-matter systems composed of dimers interacting via a core-softened potential with two characteristic length scales. Monomers are…
We report an ultra long range energy transfer in a layered donor:spacer:acceptor structures, which consist of the typical organic photovoltaic material system of P3HT as the donor and PCBM as the acceptor. By varying the thicknesses of…
Heat capacity measurements of the delta-phase stabilized alloy Pu-Al suggest that strong electron-phonon coupling is required to explain the moderate renormalization of the electronic density of states near the Fermi energy. We calculate…
The prevalent high intrinsic absorption in the crystalline state of phase-change materials (PCMs), typically leads to a decline in modulation efficiency for phase-change metasurfaces, underutilizing their potential for quasi-continuous…
Leveraging the latent heat of phase change materials (PCMs) can reduce the peak temperatures and transient variations in temperature in electronic devices. But as the power levels increase, the thermal conduction pathway from the heat…
High-harmonic generation (HHG) is a typical high-order nonlinear optical phenomenon and can be used to probe electronic structures of solids. Here, we investigate the temperature dependence of HHG from Pr_{0.6}Ca_{0.4}MnO_{3} in the range…
We investigate acceptor and donor states in GaN nanocrystals doped with a single substitutional impurity. Quantum dots (QD's) of zinc-blende structure and spherical shape are considered with the radius ranging from 4.5 to 67.7 A. The…
While providing a highly accurate framework for simulating laser-induced many-electron dynamics in atom and molecules, including linear and nonlinear steady-state and transient absorption spectra, time-dependent coupled-cluster theory does…
What are the fundamental laws for the adsorption of charged polymers onto oppositely charged surfaces, for convex, planar, and concave geometries? This question is at the heart of surface coating applications, various complex formation…
Biological polymers, such as intrinsically disordered proteins, play a central role in cellular biology, including mediating phase separation and controlling activity of biological condensates. The physical properties and functions of…
Cooperative optical effects are enabled and controlled by interactions between molecular dipoles, meaning that their mutual orientation is of paramount importance to, for example, superabsorbing light-harvesting antennas. Here we show how…
We investigate the possibility of doping C60 crystals by applying a strong electric field. For an accurate description of a C60 field-effect device we introduce a multipole expansion of the field, the response of the C60 molecules, and the…
Low-carbon dispatchable power underpins a sustainable energy system, providing load balancing complementing wide-scale deployment of intermittent renewable power. In this new context, fossil fuel-fired power plants must be coupled with a…
We perform a comprehensive study of family symmetry models based on $A_4$ combined with the generalised CP symmetry $H_{\rm{CP}}$. We investigate the lepton mixing parameters which can be obtained from the original symmetry $A_4\rtimes…
Advances in hybrid organic/inorganic architectures for optoelectronics can be achieved by understanding how the atomic and electronic degrees of freedom cooperate or compete to yield the desired functional properties. Here we show how…
Molecular dynamics simulation is employed to understand the thermodynamic behavior of cuboctahedron (cub) and icosahedron (ico) nanoparticles with 2-20 number of shells (55-28741 atoms). The embedded atom method was used to describe the…
The thermoelectric properties of polythiophene (PT) coupled to the Au (111) electrodes are studied based on density functional theory combined with nonequilibrium Green function formalism. Specially, the effect of Li and Cl adsorbents on…
To explain the effect of electron density saturation at high phosphorus concentrations the model of negatively charged phosphorus clusters was compared with the experimental data. A number of negatively charged clusters incorporating a…