Related papers: New optimal control problems in density functional…
Novel low-band-gap copolymer oligomers are proposed on the basis of density functional theory (DFT) quantum chemical calculations of photophysical properties. These molecules have an electron donor-accepter (D-A) architecture involving…
Robust quantum control is crucial for realizing practical quantum technologies. Energy landscape shaping offers an alternative to conventional dynamic control, providing theoretically enhanced robustness and simplifying implementation for…
We consider an optimal control problem for a single-spot pulsed laser welding problem. The distribution of thermal energy is described by a quasilinear heat equation. Our emphasis is on materials which tend to suffer from hot cracking, such…
The article studies the different physical, vibrational, nonlinear optical, and thermodynamical properties of higher homologs 5O.m (m = 14,16) liquid crystalline compounds using density functional theory. The optimized structure of 5O.m (m=…
In this paper, we aim to develop the theory of optimal stochastic control for branching diffusion processes where both the movement and the reproduction of the particles depend on the control. More precisely, we study the problem of…
A scheme for controlling the direction of energetic proton beam driven by intense laser pulse is proposed. Simulations show that a precisely directed and collimated proton bunch can be produced by a sub-picosecond laser pulse interacting…
This chapter presents controlled approximations of Kohn-Sham density functional theory (DFT) that enable very large scale simulations. The work is motivated by the study of defects in crystalline solids, though the ideas can be used in…
We consider the decentralized control of radial distribution systems with controllable photovoltaic inverters and energy storage resources. For such systems, we investigate the problem of designing fully decentralized controllers that…
Building up a solid-state material from quantum dots (QD), which are often referred to as artificial atoms, offers the potential to create new materials with unprecedented macroscopic properties. The investigation of the electronic…
The reconstruction of the exchange-correlation potential from accurate ab initio electron densities can provide insights into the limitations of the currently available approximate functionals and provide guidance for devising improved…
Nanoparticle surface structure and geometry generally dictate where chemical transformations occur, with the low-coordination-number, high-radius-of-curvature sites being energetically-preferred. Here, we show how optical excitation of…
A fundamental issue that limits the efficiency of many photoelectrochemical systems is that the photon absorption length is typically much longer than the electron diffusion length. Various photon management schemes have been developed to…
In this thesis we propose new, versatile schemes to control light-matter interactions at the nanoscale. In the first part of the thesis, we envisage a new class of plasmonic cloaks made of magneto-optical (MO) materials. We demonstrate that…
DFT calculations have become widespread in both chemistry and materials, because they usually provide useful accuracy at much lower computational cost than wavefunction-based methods. All practical DFT calculations require an approximation…
We study the optimal management of a photovoltaic system's battery owned by a self-consumption group that aims to minimize energy consumption costs. We assume that the photovoltaic system is composed of a photovoltaic panel and a battery,…
A model is developed, based on the density functional perturbation theory and the inverse Kohn-Sham method, that can be used to improve relativistic nuclear energy density functionals towards an exact but unknown Kohn-Sham…
We address the problem of interference management and power control in terms of maximization of a general utility function. For the utility functions under consideration, we propose a power control algorithm based on a fixed-point…
A theoretical optimization method of high-harmonic-generation (HHG) is developed in the framework of optimal-control-theory (OCT). The target of optimization is the emission radiation of a particular frequency. The OCT formulation includes…
An important goal of modern condensed matter physics involves the search for states of matter with new emergent properties and desirable functionalities. Although the tools for material design remain relatively limited, notable advances…
The control of flying qubits carried by itinerant photons is ubiquitous in quantum networks. Beside their logical states, the shape of flying qubits must also be tailored for high-efficiency information transmission. In this paper, we…