Related papers: Nano-particle Transition Matrix code implementatio…
Magnetic nanoparticles have emerged as a promising approach to improving cancer treatment. However, many novel nanoparticle designs fail in clinical trials due to a lack of understanding of how to overcome the in vivo transport barriers. To…
Embedded density functional theory (e-DFT) is used to describe the electronic structure of strongly interacting molecular subsystems. We present a general implementation of the Exact Embedding (EE) method [J. Chem. Phys. 133, 084103 (2010)]…
Real time, density matrix based, time dependent density functional theory proceeds through the propagation of the density matrix, as opposed to the Kohn-Sham orbitals. It is possible to reduce the computational workload by imposing spatial…
We theoretically investigate the interaction between a single molecule and a metallic nanoparticle. We develop a general quantum mechanical description for the calculation of the enhancement of radiative and non-radiative decay channels for…
With the flourishing development of nanophotonics, Cherenkov radiation pattern can be designed to achieve superior performance in particle detection by fine-tuning the properties of metamaterials such as photonic crystals (PCs) surrounding…
The paper derives the representation of the two-particle T-matrix scattering elements for the Coulomb interaction with respect to special bases without expansion in terms of partial waves. The results obtained are applicable to…
We have developed a gravity solver based on combining the well developed Particle-Mesh (PM) method and TREE methods. It is designed for and has been implemented on parallel computer architectures. The new code can deal with tens of millions…
Scattering-type scanning near-field optical microscopy is a powerful imaging technique for studying materials beyond the diffraction limit. However, interpreting near-field measurements poses challenges in mapping the response of…
Molecular-scale computation is crucial for smart materials and nanoscale devices, yet creating single-molecule systems capable of complex computations remains challenging. We present a theoretical framework for a single-molecule computer…
(Abridged) We describe a new algorithm for solving the coupled frequency-integrated transfer equation and the equations of magnetohydrodynamics when the light-crossing time is only marginally shorter than dynamical timescales. The transfer…
This paper is concerned with a numerical solution to the scattering of a time-harmonic electromagnetic wave by a bounded and impenetrable obstacle in three dimensions. The electromagnetic wave propagation is modeled by a boundary value…
We describe an efficient quantum embedding framework for realistic ab initio density matrix embedding (DMET) calculations in solids. We discuss in detail the choice of orbitals and mapping to a lattice, treatment of the virtual space and…
We propose a novel decoding approach for neural machine translation (NMT) based on continuous optimisation. We convert decoding - basically a discrete optimization problem - into a continuous optimization problem. The resulting constrained…
A novel parallel hybrid quantum-classical algorithm for the solution of the quantum-chemical ground-state energy problem on gate-based quantum computers is presented. This approach is based on the reduced density-matrix functional theory…
Many integral equation-based methods are available for problems of time-harmonic electromagnetic scattering from perfect electric conductors. Among the many challenges that arise in such calculations are the avoidance of spurious…
Absorption and scattering properties of nanoparticles immersed in an absorbing medium are essential in understanding the overall properties of composites and in designing materials with expected functionalities. In this paper, we establish…
A key concept underlying the specific functionalities of metasurfaces, i.e. arrays of subwavelength nanoparticles, is the use of constituent components to shape the wavefront of the light, on-demand. Metasurfaces are versatile and novel…
Many standard structural quantities, such as order parameters and correlation functions, exist for common condensed matter systems, such as spherical and rod-like particles. However, these structural quantities are often insufficient for…
Multiple scattering theory is applied to low-energy electron collisions with a complex target formed of two molecular scatterers. The total T-matrix is expressed in terms of the T-matrix for each isolated molecule. We apply the approach to…
Scattering is an important phenomenon which is observed in systems ranging from the micro- to macroscale. In the context of nuclear reaction theory the Heidelberg approach was proposed and later demonstrated to be applicable to many chaotic…