Related papers: Optimized Multichannel Quantum Defect Theory for c…
The fast Ewald methods are widely used to compute the point-charge electrostatic interactions in molecular simulations. The key step that introduces errors in the computation is the particle-mesh interpolation. In this work, the optimal…
We apply the quantum-defect theory for $-1/R^4$ potential to study the resonant charge exchange process. We show that by taking advantage of the partial-wave-insensitive nature of the formulation, resonant charge exchange of the type of…
QCDFT is a multiscale modeling approach that can simulate multi-million atoms effectively via density functional theory (DFT). The method is based on the framework of quasicontinuum (QC) approach with DFT as its sole energetics formulation.…
Interacting defect systems are ubiquitous in materials under realistic scenarios, yet gaining an atomic-level understanding of these systems from a computational perspective is challenging - it often demands substantial resources due to the…
We investigate collisions of polar molecules in quasi-2D traps in the presence of an external electric field perpendicular to the collision plane. We use the quantum-defect model characterized by two dimensionless parameters: $y$ and $s$.…
Theory of current hysteresis for tunneling through a molecular quantum dot (MQD) with strong electron-vibron interactions and attractive electron-electron correlations is developed. The dot is modeled as a d-fold degenerate energy level…
Based on an analysis of the short range chemical environment of each atom in a system, standard machine learning based approaches to the construction of interatomic potentials aim at determining directly the central quantity which is the…
Double quantum dots (DQDs) have emerged as versatile and efficient absorbing light devices owing to their more multiple adjusting parameters than the single QD's. Using the system-reservoir theory, tunneling effect on the quantum…
We compute the M theory corrections to the confining linear potential between a quark and an anti-quark in N=1 Super Yang-Mills theory. We find a constant term, and a term exponentially small with characteristic length of…
Entrance-channel potentials in nucleus-nucleus collisions, relevant for the synthesis of superheavy elements, are systematically studied within a semi-microscopic approach, where microscopic nuclear densities of the colliding spherical or…
The development and implementation of increasingly accurate methods for electronic structure calculations mean that, for many atomistic simulation problems, treating light nuclei as classical particles is now one of the most serious…
The electric dipole transitions $\chi_{bJ}(1P)\to \gamma\Upsilon(1S)$ with $J=0,1,2$ and $h_{b}(1P)\to \gamma\eta_{b}(1S)$ are computed using the weak-coupling version of a low-energy effective field theory named potential non-relativistic…
A global hybrid extension of variational two-electron reduced-density matrix (v2RDM)-driven multiconfiguration pair-density functional theory (MCPDFT) is developed. Using a linear decomposition of the electron-electron repulsion term, a…
A practical deep neural network's (DNN) evaluation involves thousands of multiply-and-accumulate (MAC) operations. To extend DNN's superior inference capabilities to energy constrained devices, architectures and circuits that minimize…
We analyze a system of two colliding ultracold atoms under strong harmonic confinement from the viewpoint of quantum defect theory and formulate a generalized self-consistent method for determining the allowed energies. We also present two…
Multiconfigurational short-range density functional theory (MC-srDFT) rigorously combines ground state wavefunction theory with DFT. Unlike single-reference range-separated hybrid functionals, MC-srDFT has lacked theoretically grounded…
Shallow, CNOT-efficient quantum circuits are crucial for performing accurate computational chemistry simulations on current noisy quantum hardware. Here, we explore the usefulness of non-iterative energy corrections, based on the method of…
Multipole moments are the first order responses of the energy to spatial derivatives of the electric field strength. The quality of density functional theory (DFT) prediction of molecular multipole moments thus characterizes errors in…
The $\alpha$ inelastic scattering on $^{16}$O is investigated with the coupled-channel calculation using the $\alpha$-nucleus coupled-channel potentials, which are microscopically derived by folding the the Melbourne $g$-matrix $NN$…
We review the theoretical methods to evaluate fusion cross sections in collisions of weakly bound nuclei. We piont out that in such collisions the coupling to the breakup channel leads to the appearance of different fusion processes. The…