Related papers: Optimized Multichannel Quantum Defect Theory for c…
Complex quantum simulation workflows are often hindered by incompatible wavefunction representations adopted across different algorithmic frameworks. In particular, the mismatch between the first- and second-quantization formalisms prevents…
The recently proposed machine learning-based physically-constrained nonlocal (MPN) kinetic energy density functional (KEDF) can be used for simple metals and their alloys [Phys. Rev. B 109, 115135 (2024)]. However, the MPN KEDF does not…
In this work, Rydberg energy levels of the triatomic hydrogen molecule ($\rm{H_3}$) are studied with multichannel quantum-defect theory. We extract the body-frame p-wave quantum defects from highly accurate \emph{ab initio} electronic…
In the development of equations of state for polyatomic molecules, thermodynamic perturbation theory (TPT) is widely used to calculate the change in free energy due to chain formation. TPT is a simplification of a more general and exact…
We study theoretically interaction potentials and low energy collisions between different alkali atoms and alkali ions. Specifically, we consider systems like X + Y$^{+}$, where X(Y$^{+})$ is either Li(Cs$^+$) or Cs(Li$^+$), Na(Cs$^+$) or…
Predicting interfacial thermodynamics across molecular and continuum scales remains a central challenge in computational science. Classical density functional theory (cDFT) provides a first-principles route to connect microscopic…
A relativistic many-body method is developed to calculate energy and transition rates for multipole transitions in many-electron ions. This method is based on relativistic many-body perturbation theory (RMBPT), agrees with MCDF calculations…
Quantum Molecular Dynamics models (QMD) are Monte Carlo approaches targeted at the description of nucleon-ion and ion-ion collisions. We have developed a QMD code, which has been used for the simulation of the fast stage of ion-ion…
A method is presented for generating a good initial guess of a transition path between given initial and final states of a system without evaluation of the energy. An objective function surface is constructed using an interpolation of…
The primary objective of quantum Shannon theory is to evaluate the capacity of quantum channels. In spite of the existence of rigorous coding theorems that quantify the transmission of information through quantum channels, superadditivity…
The cross section for process $e^+e^-\to\mu^+\mu^-\gamma$ in the framework of noncommutative quantum electrodynamics(NC QED) is studied. It is shown that the NC correction of scattering sections is not monotonous enhancement with total…
We provide cross sections and Maxwell rate coefficients for reactive collisions of slow electrons with BeH$^+$ ions on all the eighteen vibrational levels ($X{^{1}\Sigma^{+}},v_{i}^{+}=0,1,2,\dots,17$) using a Multichannel Quantum Defect…
This work explores different mechanisms that induce thermal rectification in the nanoscale. The presence of interacting energy channels combined with simple asymmetries is sufficient for promoting the desired behavior. We use simple quantum…
The quantum electrodynamics (QED) corrections are directly incorporated into the most accurate treatment of the correlation corrections for ions with complex electronic structure of interest to metrology and tests of fundamental physics. We…
The transformation introduced by Giusti-Suzor and Fano and extended by Lecomte and Ueda for the study of resonance structures in the multichannel quantum defect theory (MQDT) is used to reformulate MQDT into the forms having one-to-one…
Rydberg atoms provide a powerful platform for exploring strongly interacting quantum systems, both in free space and in structured electromagnetic environments, with growing applications in quantum technology. Accurately modeling their…
We report recent progress on the test of mode coupling theory for molecular liquids (MMCT) for molecules of arbitrary shape. The MMCT equations in the long time limit are solved for supercooled water including all molecular degrees of…
We develop a method to entangle neutral atoms using cold controlled collisions. We analyze this method in two particular set-ups: optical lattices and magnetic micro-traps. Both offer the possibility of performing certain multi-particle…
Machine learning (ML) provides access to fast and accurate quantum chemistry (QC) calculations for various properties of interest such as excitation energies. It is often the case that high accuracy in prediction using an ML model, demands…
Suprathermal fusion reactions, initiated by energetic particles slowing down and scattering in dense plasmas, can modify the burn dynamics at inertial confinement fusion (ICF) regimes. A 0D time-dependent Monte-Carlo code has been developed…