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The computation of light scattering by the superposition T-matrix scheme has been so far restricted to systems made of particles that are either sparsely distributed or of near-spherical shape. In this work, we extend the range of…
Many types of molecular motors have been proposed and synthesized in recent years, displaying different kinds of motion, and fueled by different driving forces such as light, heat, or chemical reactions. We propose a new type of molecular…
We present a general formula for constructing R-matrices with non-additive spectral parameters associated with a type-I quantum superalgebra. The spectral parameters originate from two one-parameter families of inequivalent…
Various representation learning methods for molecular structures have been devised to accelerate data-driven chemistry. However, the representation capabilities of existing methods are essentially limited to atom-level information, which is…
We propose a hybrid quantum-classical algorithm for solving the time-independent Schr\"odinger equation for atomic and molecular collisions. The algorithm is based on the $S$-matrix version of the Kohn variational principle, which computes…
European perspectives are discussed on fixed-target electron or positron scattering experiments using polarized and unpolarized beams and targets in various combinations. The goal envisioned is a deep and complete understanding of the…
The different facets of the $R$-matrix method are presented pedagogically in a general framework. Two variants have been developed over the years: $(i)$ The "calculable" $R$-matrix method is a calculational tool to derive scattering…
In this work we investigate methods to improve the efficiency and scalability of quantum algorithms for quantum chemistry applications. We propose a transformation of the electronic structure Hamiltonian in the second quantization framework…
We consider experimental signatures of the standard model's minimal supersymmetric extension with a continuous $U(1)_R$ symmetry (MR model). We focus on the ability of existing and planned electron-positron colliders to probe this model and…
We analyze the quantum-mechanical rotational excitation/de-excitation spectrum and cross sections of CN molecules during low and high-energy collisions with protons, H+. The problem is of significant importance in astrophysics of the early…
The effects of hyperfine structure on ultracold molecular collisions in external fields are largely unexplored due to major computational challenges associated with rapidly proliferating hyperfine and rotational channels coupled by highly…
MRChem is a code for molecular electronic structure calculations, based on a multiwavelet adaptive basis representation. We provide a description of our implementation strategy and several benchmark calculations. Systems comprising more…
Electromagnetic effects play an important role in many phenomena such as isospin-symmetry breaking in the hadron spectrum and the hadronic contributions to g-2. We have generalized the MILC QCD code to include the electromagnetic field. In…
A matrix balanced version of the Recursive Centered T Matrix Algorithm (RCTMA) applicable to systems possessing resonant inter-particle couplings is presented. Possible domains of application include systems containing interacting localized…
Benchmark reactions involving molecular hydrogen, such as H$_2$+D or H$_2$+Cl, provide the ideal platforms to investigate the effect of Near Threshold Resonances (NTR) on scattering processes. Due to the small reduced mass of those systems,…
QMCPACK is an open source quantum Monte Carlo package for ab-initio electronic structure calculations. It supports calculations of metallic and insulating solids, molecules, atoms, and some model Hamiltonians. Implemented real space quantum…
We introduce QERNEL, a foundational neural wavefunction that variationally solves families of parameterized many-electron Hamiltonians and captures their ground states throughout parameter space within a single model. QERNEL combines…
Compound resonances in nucleon-nucleus scattering are related to the discrete spectrum of the target. Such resonances can be studied in a unified and general framework by a scattering model that uses sturmian expansions of postulated…
Coupled mode theory (CMT) is a powerful framework for decomposing interactions between electromagnetic waves and scattering bodies into resonances and their couplings with power-carrying channels. It has widespread use in few-resonance,…
The Coupled Cluster (CC) method is used to compute the electronic correlation energy in atoms and molecules and often leads to highly accurate results. However, due to its single-reference nature, standard CC in its projected form fails to…