Related papers: PyQCAMS: Python Quasi-Classical Atom-Molecule Scat…
The simulation of ion-atom collisions remains a formidable challenge due to the complex interplay between electronic and nuclear degrees of freedom. We present a hybrid quantum-classical computing framework for simulating time-dependent…
We develop a framework to simulate jet quenching in nuclear environments on a quantum computer. The formulation is based on the light-front Hamiltonian dynamics of QCD. The Hamiltonian consists of three parts relevant for jet quenching…
The R-matrix method is a fully-quantum time-independent scattering method, used to simulate nuclear, electron-atom, electron-ion, electron-molecule scattering and more. Here, a novel R-matrix method, RmatReact, is presented as applied to…
For triatomic chemical reactions under single-collision conditions, we propose a new quasi-classical trajectory (QCT) approach to rotational-state distributions of particular interest in the quantum regime where only a few rotational states…
QC Lab is an open-source Python package for QC dynamics simulations aimed to promote the development of QC algorithms, and their application to a wide variety of relevant model problems. It follows a modular design that facilitates…
TenCirChem is an open-source Python library for simulating variational quantum algorithms for quantum computational chemistry. TenCirChem shows high performance on the simulation of unitary coupled-cluster circuits, using compact…
In this research, we present a Python-based solution designed to simulate a one-dimensional quantum system that incorporates multiple Dirac $\delta -$% potentials. The primary aim of this research is to investigate the scattering problem…
We present cross sections for diphoton production in (semi)exclusive $PbPb$ collisions, relevant for the LHC. The calculation is based on equivalent photon approximation in the impact parameter space. The cross sections for elementary…
In recent years, the modeling interest has increased significantly from the molecular level to the atomic and quantum scale. The field of computational chemistry plays a significant role in designing computational models for the operation…
Rutherford scattering is usually described by treating the projectile either classically or as quantum mechanical plane waves. Here we treat them as wave packets and study their head-on collisions with the stationary target nuclei. We…
The Fokker-Planck equation models rare events across sciences, but its high-dimensional nature challenges classical computers. Quantum algorithms for such non-unitary dynamics often suffer from exponential {decay in} success probability. We…
The relation between the dynamical properties of a coupled quasiparticle-oscillator system in the mixed quantum-classical and fully quantized descriptions is investigated. The system is considered to serve as a model system for applying a…
In quantum/classical (QM/CM) partitioning methods for multi-scale modeling, one is often forced to introduce uncontrolled phenomenological effects of the environment (CM) in the quantum (QM) domain as ab initio quantum calculations are…
Mixed atomistic and continuum methods offer the possibility of carrying out simulations of material properties at both larger length scales and longer times than direct atomistic calculations. The quasi-continuum method links atomistic and…
Ab initio wavefunction methods provide accurate molecular simulations but their computational scaling restricts applications to small systems. We develop a workflow combining quantum embedding to decompose a molecule into fragments with a…
Quasicrystals are characterized by quasi-periodic arrangements of atoms. The description of their mechanics involves deformation and a (so called phason) vector field accounting at macroscopic scale of local phase changes, due to atomic…
We model the 2-probe conductance of a quantum point contact (QPC), in linear response. If the QPC is highly non-adiabatic or near to scatterers in the open reservoir regions, then the usual distinction between leads and reservoirs breaks…
In this paper we present the Uppsala Quantum Chemistry package (UQUANTCHEM), a new and versatile computational platform with capabilities ranging from simple Hartree-Fock calculations to state of the art First principles Extended Lagrangian…
We describe a method for obtaining the scattering matrix for nuclear or chemical reactions on a finite lattice. Aside from the preparation of the initial and final states as wave packets, the only other operation required is unitary time…
We discuss diphoton semi(exclusive) production in ultraperipheral $PbPb$ collisions at energy of $\sqrt{s_{NN}}=$ 5.5 TeV (LHC). The nuclear calculations are based on equivalent photon approximation in the impact parameter space. The cross…