相关论文: Applicability of molecular statics simulation to p…
The way of reduction of metal oxyde semiconductor (MOS) structures is going to reach limitations and new devices have to be explored as an alternative to MOS technology. Molecular electronic and more particularly self-assembly-molecular…
Low-loss optical communication requires light sources at 1.5um wavelengths. Experiments showed without much theoretical guidance that InAs/GaAs quantum dots (QDs) may be tuned to such wavelengths by adjusting the In fraction in an…
A multi-timescale hybrid model is proposed to study microscopically the degraded performance of electronic devices, covering three individual stages of radiation effects studies, including ultrafast displacement cascade, intermediate defect…
We present the results of a series of calculations studying the collapse of molecular cloud cores performed using a three-dimensional smoothed particle hydr odynamics code with radiative transfer in the flux-limited diffusion approximation.…
The stress-driven motion of dislocations in crystalline solids, and thus the ensuing plastic deformation process, is greatly influenced by the presence or absence of various point-like defects such as precipitates or solute atoms. These…
The General Spectral Modeling (GSM) code employs the quasi-static approximation, a standard, low-density methodology that assumes the ionization balance is separable from a determination of the excited-state populations that give rise to…
In magnesium alloys with multiple substitutional elements, solute segregation at grain boundaries (GBs) has a strong impact on many important material characteristics, such as GB energy and mobility, and therefore, texture. Although it is…
We introduce a method for global optimization of the structure of atomic systems that uses additional atoms with fractional existence. The method allows for movement of atoms over long distances bypassing energy barriers encountered in the…
Molecular simulations of a nematic liquid crystal confined in cylinder geometry with homeotropic anchoring have been carried out. The core structure of a disclination line defect of strength +1 has been examined, and comparison made with…
The geometry-dependent energy transfer rate from an electrically pumped inorganic semiconductor quantum well into an organic molecular layer is studied theoretically. We focus on F\"orster-type nonradiative excitation transfer between the…
We account for lateral orderings of III-V nanostructures resulting from a GaAs/InAs/InGaAs/GaAs sequence grown on GaAs by metallorganic vapour phase epitaxy at two different temperatures. For both samples, the ordering is induced by the…
Stable ultracold ensembles of dipolar molecules hold great promise for many-body quantum physics, but high inelastic loss rates have been a long-standing challenge. Recently, it was shown that gases of fermionic molecules can be effectively…
Computing the grain boundary (GB) counterparts to bulk phase diagrams represents an emerging research direction. Using a classical embrittlement model system Ga-doped Al alloy, this study demonstrates the feasibility of computing…
A numerical method is presented for first-principle simulations of charged colloidal dispersions in electrolyte solutions. Utilizing a smoothed profile for colloid-solvent boundaries, efficient mesoscopic simulations are enabled for…
Molecular dynamics simulations for tripeptides in the gas phase and in solution using empirical and machine-learned energy functions are presented. For cationic AAA a machine-learned potential energy surface (ML-PES) trained on MP2…
The formation of patterned nanostructure in AgCo/Pt/MgO(001) thin film is simulated by a technique of combining molecular dynamics and phase-field theory. The dislocation (strain) network existing in Pt/MgO is used as a template whose…
Sampling the phase space of molecular systems -- and, more generally, of complex systems effectively modeled by stochastic differential equations -- is a crucial modeling step in many fields, from protein folding to materials discovery.…
Both molecular mechanical and quantum mechanical calculations play an important role in describing the behavior and structure of molecules. In this work, we compare for the same peptide systems the results obtained from folding molecular…
The magnetic properties of the diluted magnetic semiconductors (DMS) (Ga, Mn)As and (Ga, Mn)N are investigated by means of an effective Heisenberg model, whose exchange parameters are obtained from first-principle calculations. The…
We study the electron spin dynamics in p-type GaAs doped with magnetic Mn acceptors by means of time-resolved pump-probe and photoluminescence techniques. Measurements in transverse magnetic fields show a long spin relaxation time of 20 ns…