Related papers: Nano-particle Transition Matrix code implementatio…
Nuclear quantum phenomena beyond the Born-Oppenheimer approximation are known to play an important role in a growing number of chemical and biological processes. While there exists no unique consensus on a rigorous and efficient…
We present application examples of a graphical method for the efficient construction of potential matrix elements in quantum physics or quantum chemistry. The simplicity and power of this method are illustrated through several examples. In…
A general density-matrix formulation of quantum-transport phenomena in semiconductor nanostructures is presented. More specifically, contrary to the conventional single-particle correlation expansion, we shall investigate separately the…
Interaction of electromagnetic radiation with time-variant objects is a fundamental problem whose study involves foundational principles of classical electrodynamics. Such study is a necessary preliminary step for delineating the novel…
We present here a generalization of the scattering-matrix approach for the description of the propagation of electromagnetic waves in nanostructured magneto-optical systems. Our formalism allows us to describe all the key magneto-optical…
Multiscale plasmonic systems e.g. extended metallic nanostructures with sub-nanometer inter-distances) play a key role in the development of next-generation nano-photonic devices. An accurate modeling of the optical interactions in these…
We developed a general framework for hybrid quantum-classical computing of molecular and periodic embedding approaches based on an orbital space separation of the fragment and environment degrees of freedom. We demonstrate its potential by…
Electronic structure calculations based on density-functional theory (DFT) represent a significant part of today's HPC workloads and pose high demands on high-performance computing resources. To perform these quantum-mechanical DFT…
The fundamental processes of absorption, stimulated and spontaneous emission, and elastic as well as inelastic scattering involving light and atoms, molecules, and nano-particles have been studied for decades using both classical and…
We develop a transfer-matrix formulation of the scattering of electromagnetic waves by a general isotropic medium which makes use of a notion of electromagnetic transfer matrix $\mathbf{M}$ that does not involve slicing of the scattering…
We present a method of incorporating the discrete dipole approximation (DDA) method with the point matching method to formulate the T-matrix for modeling arbitrarily shaped micro-sized objects. The \emph{T}-matrix elements are calculated…
Quantum computing has shown great potential in various quantum chemical applications such as drug discovery, material design, and catalyst optimization. Although significant progress has been made in quantum simulation of simple molecules,…
A new approach is described to the evaluation of the S-matrix in three-dimensional atom-diatom reactive quantum scattering theory. The theory is developed based on natural collision coordinates where progress along the reaction coordinate…
The closed-form $T$ matrices in the $^3S_1$$-$$^3D_1$ channels of EFT($\not/!/!/pi$) for $NN$ scattering with the potentials truncated at order $\mathcal{O}(Q^4)$ are presented with the nonperturbative divergences parametrized in a general…
In this paper, we propose and study the uniaxial perfectly matched layer (PML) method for three-dimensional time-domain electromagnetic scattering problems, which has a great advantage over the spherical one in dealing with problems…
Density matrix embedding theory (DMET) is a powerful quantum embedding method for solving strongly correlated quantum systems. Theoretically, the performance of a quantum embedding method should be limited by the computational cost of the…
This paper focuses on the time-harmonic electromagnetic (EM) scattering problem in a general medium which may possess a nontrivial topological structure. We model this by an inhomogeneous and possibly anisotropic medium with embedded…
An implementation of the fast multiple method (FMM) is performed for magnetic systems with long-ranged dipolar interactions. Expansion in spherical harmonics of the original FMM is replaced by expansion of polynomials in Cartesian…
The paper presents a method for calculation of non-spherical particle T-matrices based on the volume integral equation and the spherical vector wave function basis, and relies on the Generalized Source Method rationale. The developed method…
The nonnegative matrix factorization is a widely used, flexible matrix decomposition, finding applications in biology, image and signal processing and information retrieval, among other areas. Here we present a related matrix factorization.…