Related papers: Numerical aspect of large-scale electronic state c…
In a tight binding framework, we analyze the characteristics of electronic states in strongly disordered materials (hopping sites are placed randomly with no local order) with tunneling matrix elements decaying exponentially in the atomic…
Modeling the electronic and optical properties of organic semiconductors remains a challenge for theory, despite the remarkable progress achieved in the last three decades. The complexity of these systems, including structural (dis)order…
Flexible piezoelectric devices made of polymeric materials are widely used for micro- and nano-electro-mechanical systems. In particular, numerous recent applications concern energy harvesting. Due to the importance of computational…
Classical computation of electronic properties in large-scale materials remains challenging. Quantum computation has the potential to offer advantages in memory footprint and computational scaling. However, general and practical quantum…
Using density functional molecular dynamics simulations we study the electronic properties of glassy g-GeS$_2$. We compute the electronic density of states, which compares very well with XPS measurements, as well as the partial EDOS and the…
Organic semiconductors are indispensable for today's display technologies in form of organic light emitting diodes (OLEDs) and further optoelectronic applications. However, organic materials do not reach the same charge carrier mobility as…
Even though the term `organic electronics' evokes rather organic devices, a significant part of its scope deals with physical properties of `active elements' such as organic films and interfaces. Examination of the film growth and the…
Fractional order models have proven to be a very useful tool for the modeling of the mechanical behaviour of viscoelastic materials. Traditional numerical solution methods exhibit various undesired properties due to the non-locality of the…
Fractional-order dynamical systems are used to describe processes that exhibit long-term memory with power-law dependence. Notable examples include complex neurophysiological signals such as electroencephalogram (EEG) and blood-oxygen-level…
Flexible piezoelectric devices made of polymeric materials are widely used for micro- and nano-electro-mechanical systems. In particular, numerous recent applications concern energy harvesting. Due to the importance of computational…
Electronic resonances are states that are unstable towards loss of electrons. They play critical roles in high-energy environments across chemistry, physics, and biology but are also relevant to processes under ambient conditions that…
The quantitative description of correlated electron materials remains a modern computational challenge. We demonstrate a numerical strategy to simulate correlated materials at the fully ab initio level beyond the solution of effective…
This review provides a perspective on recent developments and their implications for our understanding of novel quantum phenomena in the physics of two-dimensional organic solids. We concentrate on the phase transitions and collective…
We present a computational study of the electronic properties of amorphous SiO2. The ionic configurations used are the ones generated by an earlier molecular dynamics simulations in which the system was cooled with different cooling rates…
The numerical analysis for the small amplitude motion of an elastic beam with internal damping is investigated in domain with moving ends. An efficient numerical method is constructed to solve this moving boundary problem. The stability and…
One-hundred-nm-scale electronic structure calculations were carried out on the K supercomputer by our original simulation code ELSES (http://www.elses.jp/) The present paper reports preliminary results of transport calculations for…
The effects of random distribution of magnetic impurities with concentration $x$ in a semiconductor alloy multilayer at a paramagnetic temperature are investigated by means of coherent potential approximation and tight-binding model. The…
We develop a mathematical and numerical framework to solve state estimation problems for applications that present variations in the shape of the spatial domain. This situation arises typically in a biomedical context where inverse problems…
Micromechanical constitutive parameters are important for many engineering materials, typically in microelectronic applications and material design. Their accurate identification poses a three-fold experimental challenge: (i) deformation of…
This paper explores the utility of the quantum phase estimation (QPE) in calculating high-energy excited states characterized by promotions of electrons occupying inner energy shells. These states have been intensively studied over the last…