Related papers: PyQCAMS: Python Quasi-Classical Atom-Molecule Scat…
Scattering processes in high-energy physics are inherently quantum mechanical, yet are typically analyzed at the level of final states, where entanglement appears as a property of the outcome rather than a consequence of the underlying…
The excitation of vibrational modes in molecules affects the outcome of chemical reactions, for example by providing molecules with sufficient energy to overcome activation barriers. In this work, we introduce a quantum algorithm for…
Ultrafast chemical reactions are difficult to simulate because they involve entangled, many-body wavefunctions whose computational complexity grows rapidly with molecular size. In photochemistry, the breakdown of the Born-Oppenheimer…
We calculate properties of dipolar interacting ultracold molecules or Rydberg atoms in a semi-synthetic three-dimensional configuration -- one synthetic dimension plus a two-dimensional real space optical lattice or periodic microtrap array…
We show that scattering amplitudes between initial wave packet states and certain coherent final states can be computed in a systematic weak coupling expansion about classical solutions satisfying initial value conditions. The initial value…
Hybrid quantum-classical machine learning represents a frontier in computational research, combining the potential advantages of quantum computing with established classical optimization techniques. PennyLane provides a Python framework…
A first-principles coupled electron-nuclear dynamics simulation based on real-time, time-dependent density functional theory and Ehrenfest dynamics quantitatively repro-duces bimodal translational energy loss and angular distributions…
Quantum chemistry provides key applications for near-term quantum computing, but these are greatly complicated by the presence of noise. In this work we present an efficient ansatz for the computation of two-electron atoms and molecules…
Using the improved value of the screening angular parameter in the quasiclassical approximation of the Moliere multiple scattering theory we show that the best agreement between the Migdal theory of the LPM-effect and experiment is achieved…
Electron-molecule collisions play a central role in both natural processes and modern technological applications, particularly in plasma processing. Conventional computational strategies such as the R-matrix method have been widely adopted…
I discuss a formalism for computing quantum scattering amplitudes using a semiclassical expansion of a functional integral representation for the S-matrix. The classical background for the expansion is determined by solving the equations of…
In computer simulations, quantum delocalization of atomic nuclei can be modeled making use of the Path Integral (PI) formulation of quantum statistical mechanics. This approach, however, comes with a large computational cost. By restricting…
Quantum nuclear effects and anharmonicity impact a wide range of functional materials and their properties. One of the most powerful techniques to model these effects is the Stochastic Self-Consistent Harmonic Approximation (SSCHA).…
We report the implementation of electronic excited states for semi-empirical quantum chemical methods at the configuration interaction singles (CIS) and time-dependent Hartree-Fock (TDHF) level of theory in the PySEQM software. Built on…
A semicalssical method based on surface-hopping techniques is developed to model the dynamics of radiative association with electronic transitions in arbitrary polyatomic systems. It can be proven that our method is an extension of the…
ARC 3.0 is a modular, object-oriented Python library combining data and algorithms to enable the calculation of a range of properties of alkali and divalent atoms. Building on the initial version of the ARC library [N. \v{S}ibali\'c et al,…
With the aim of establishing a framework to efficiently perform the practical application of quantum chemistry simulation on near-term quantum devices, we envision a hybrid quantum--classical framework for leveraging problem decomposition…
We discuss two recent topics on heavy-ion quasi-elastic scattering at energies around the Coulomb barrier. The first topic is an application of quasi-elastic scattering at deep-subbarrier energies to extracting the surface diffuseness…
We study the heavy quark scattering on partons of the quark gluon plasma (QGP) being especially interested in the collisional (elastic) scattering processes of heavy quarks on quarks and gluons. We calculate the different cross sections for…
We present a continuum random phase approximation approach to study electron- and neutrino-nucleus scattering cross sections, in the kinematic region where quasielastic scattering is the dominant process. We show the validity of the…