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Long-term biomolecular dynamics are critical for understanding key evolutionary transformations in molecular systems. However, capturing these processes requires extended simulation timescales that often exceed the practical limits of…
The Transfer Matrix Method (TMM) is a widely used technique for modeling linear propagation of electromagnetic waves through stratified layered media. However, since its extension to inhomogeneous and nonlinear systems is not…
The momentum- and frequency-dependent T-matrix operator for the scattering of electromagnetic waves by a dielectric/conducting and para- or diamagnetic sphere is derived as a Mie-type series, and presented in a compact form emphasizing…
This paper proposes a fast time-domain boundary element method (TDBEM) to solve three-dimensional transient electromagnetic scattering problems regarding perfectly electric conductors in the classical marching-on-in-time manner. The…
We have adapted R-matrix theory to calculate phonon scattering across systems of molecular to mesoscopic scale. The key novelty of this work is that the only required information about the scattering region are its normal modes, which are…
The T-matrix method is widely used for the calculation of scattering by particles of sizes on the order of the illuminating wavelength. Although the extended boundary condition method (EBCM) is the most commonly used technique for…
We present a method based on the scattering $\mathbb{T}$ operator, and conservation of net real and reactive power, to provide physical bounds on any electromagnetic design objective that can be framed as a net radiative emission,…
In recent years significant attention has been attracted to proposals which utilize DNA for nanotechnological applications. Potential applications of these ideas range from the programmable self-assembly of colloidal crystals, to biosensors…
A multiscale QM/classical approach is presented, that is able to model the optical properties of complex nanostructures composed of a molecular system adsorbed on metal nanoparticles. The latter are described by a combined…
Electromagnetic multipole expansion theory underpins nanoscale light-matter interactions, particularly within subwavelength meta-atoms, paving the way for diverse and captivating optical phenomena. While conventionally brute force…
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…
An open source software package for simulating thermal neutron propagation in geometry is presented. In this system, neutron propagation can be treated by either the particle transport method or the ray-tracing method. Supported by an…
We present a novel approach for the integration of scattering cross sections and the generation of partonic event samples in high-energy physics. We propose an importance sampling technique capable of overcoming typical deficiencies of…
The Exact Circular Pattern Matching (ECPM) problem consists of reporting every occurrence of a rotation of a pattern $P$ in a text $T$. In many real-world applications, specifically in computational biology, circular rotations are of…
FERM3D is a three-dimensional finite element program, for the elastic scattering of a low energy electron from a general polyatomic molecule, which is converted to a potential scattering problem. The code is based on tricubic polynomials in…
Preparing and observing quantum states of nanoscale particles is a challenging task with great relevance for quantum technologies and tests of fundamental physics. In contrast to atomic systems with discrete transitions, nanoparticles…
We present the theory, implementation, and benchmarking of a real-time time-dependent density functional theory (RT-TDDFT) module within the RMG code, designed to simulate the electronic response of molecular systems to external…
Nuclear matter is studied within the Density Functional Theory (DFT) framework. Our method employs a finite number of nucleons in a box subject to periodic boundary conditions, in order to simulate infinite matter and study its response to…
The numerical algorithm of the inverse quantum scattering is developed. This algorithm is based on the Marchenko theory, and includes three steps. The first one is the algebraic Pade approximation of the unitary S-matrix, what is realized…
The rapid pace of recent advancements in numerical computation, notably the rise of GPU and TPU hardware accelerators, have allowed tensor network (TN) algorithms to scale to even larger quantum simulation problems, and to be employed more…