Related papers: On extended homogenization formalisms for nanocomp…

We present a machine learning algorithm for the prediction of molecule properties inspired by ideas from density functional theory. Using Gaussian-type orbital functions, we create surrogate electronic densities of the molecule from which…

We develop a formalism based on a time-dependent wave-function ansatz to study correlations of photons emitted from a collection of two-level quantum emitters. We show how to simulate the system dynamics and evaluate the intensity of the…

The numerical calculation of optical properties (extinction, absorption, scattering and polarisation efficiencies) is often time-consuming for non-spherical and inhomogeneous particles. Where possible analytical methods are therefore to be…

We present a computational approach which is tailored for reducing the complexity of the description of extended systems at the density functional theory level. We define a recipe for generating a set of localized basis functions which are…

Density-potential functional theory (DPFT) is an alternative formulation of orbital-free density functional theory that may be suitable for modeling the electronic structure of large systems. To date, DPFT has been applied mainly to quantum…

We revisit the fundamentals of two different methods for calculating classical observables: the eikonal method, which is a scattering amplitude-based method, and the worldline quantum field theory (WQFT) method. The latter has been…

General formulation for the effective field theory with differential operator technique and the decoupling approximation with larger finite clusters (namely EFT-$N$ formulation) has been derived, for S-1/2 bulk systems. The effect of the…

We present a systematic, quasi-automated methodology for generating electronic models in the framework of second-principles density functional theory (SPDFT). This approach enables the construction of accurate and computationally efficient…

We implement the worldline formalism in phase space to compute scattering amplitudes. First, the Feynman rules exhibit several useful universal features, reflecting elements of the symplectic geometry of the phase space target. Next,…

The generalization of the Gutzwiller approximation to inhomogeneous systems is considered, with extra spin-and-site-dependent fugacity factors included. It is found that the inclusion of fugacity factors reconciles the seemingly…

This work extends the high-resolution isogeometric analysis approach established for scalar transport equations to the equations of gas dynamics. The group finite element formulation is adopted to obtain an efficient assembly procedure for…

Localized surface plasmons are charge density oscillations confined to metallic nanoparticles. Excitation of localized surface plasmons by an electromagnetic field at an incident wavelength where resonance occurs results in a strong light…

Metamaterial homogenization theories usually start with crude approximations that are valid in certain limits in zero order, such as small frequencies, wave vectors and material fill fractions. In some cases they remain surprisingly robust…

We study the electromagnetic behaviour of dense, spherical clusters made of hundreds of plasmonic nanoparticules under illumination by a plane wave. Using high-precision T-matrix numerical calculations, we compute the multipolar response of…

Maxwell-Garnett Theory (MGT), Bruggeman Effective Medium Theory (BEMT), Coherent Model Approximation (CMA), Scaled Effective Medium Theory (ScEMT) and models of Schlomann (E. Schlomann, Phys. Rev. B, 182, 7, 632 (10 June 1969) and E.…

We study the extinction efficiencies as well as scattering properties of particles of different porosity. Calculations are performed for porous pseudospheres with small size (Rayleigh) inclusions using the discrete dipole approximation.…

Functionalized nanoparticles (NPs) are complex objects present in a variety of systems ranging from synthetic grafted nanoparticles to viruses. The morphology and number of the decorating groups can vary widely between systems. Thus, the…

We derive a factorization theorem for the Higgs boson transverse momentum (p_T) and rapidity (Y) distributions at hadron colliders, using the Soft Collinear Effective Theory (SCET), for m_h>> p_T>> \Lambda_{QCD} where m_h denotes the Higgs…

We present a numerically efficient and accurate Multiple Scattering formalism, which is a generalization of the Multiple Scattering method with a truncated basis set [X. -G. Zhang and W. H. Butler, Phys. Rev. B 46,7433 (1992)]. Compared to…

Self-consistent field theory (SCFT) has proven to be a powerful tool for modeling equilibrium microstructures of soft materials, particularly for multiblock polymers. A very successful approach to numerically solving the SCFT set of…