Related papers: Topological and AIM analyses beyond the Born-Oppen…
A model for the description of proton collisions from molecules composed of atoms such as hydrogen, carbon, nitrogen, oxygen and phosphorus (H, C, N, O, P) was recently extended to treat collisions with multiply charged ions with a focus on…
The finite-basis, pair formulation of the Spectral Theory of chemical bonding is briefly surveyed. Solutions of the Born-Oppenheimer polyatomic Hamiltonian totally antisymmetric in electron exchange are obtained from diagonalization of an…
A number of tools have been developed to detect topological phase transitions in strongly correlated quantum systems. They apply under different conditions, but do not cover the full range of many-body models. It is hence desirable to…
A multiscale QM/classical approach is presented, that is able to model the optical properties of complex nanostructures composed of a molecular system adsorbed on metal nanoparticles. The latter are described by a combined…
This is an introductory review of the physics of topological quantum matter with cold atoms. Topological quantum phases, originally discovered and investigated in condensed matter physics, have recently been explored in a range of different…
The asymptotic iteration method (AIM) is used to obtain both special exact solutions and general approximate solutions for a Hydrogen-like atom confined in a spherical box of arbitrary radius R. Critical box radii, at which states are no…
Many nonlinear quantum phenomena of intense laser-atom physics can be intuitively explained with the concept of trajectory. In this paper, Bohmian mechanics (BM) is introduced to study a multiphoton process of atoms interacting with the…
Multichannel quantum defect theory (MQDT) has been widely applied to resonant and non-resonant scattering in a variety of atomic collision processes. In recent years, the method has been applied to cold collisions with considerable success,…
We present high-precision quantum computing simulations of three-body atoms (He, H$^-$) and molecules (H$_2^+$, HD$^+$), the latter being studied beyond the Born-Oppenheimer approximation. The Non-Iterative Disentangled Unitary Coupled…
AtomAI is an open-source software package bridging instrument-specific Python libraries, deep learning, and simulation tools into a single ecosystem. AtomAI allows direct applications of the deep convolutional neural networks for atomic and…
Nuclear quantum effects such as zero-point energy and hydrogen tunnelling play a central role in many biological and chemical processes. The nuclear-electronic orbital (NEO) approach captures these effects by treating selected nuclei…
Atomic and molecular scattering at semiconductor interfaces plays a central role in surface chemistry and catalysis, yet predictive simulations remain challenging due to strong nonadiabatic effects causing the breakdown of the…
Fine-grained spectral properties of quantum Hamiltonians, including both eigenvalues and their multiplicities, provide useful information for characterizing many-body quantum systems as well as for understanding phenomena such as…
The proton between the two oxygen atoms of the malonaldehyde molecule experiences an effective double-well potential in which the proton wavefunction is delocalized between the two wells. Herein we employed the state-of-the-art…
A recently developed model to describe proton collisions from molecules involving basic atoms such as hydrogen, carbon, nitrogen, oxygen and phosphorus (H, C, N, O, P) is extended to treat collisions with multiply charged ions. The ion-atom…
The molecular Hubbard Hamiltonian (MHH) naturally arises for ultracold ground state polar alkali dimer molecules in optical lattices. We show that, unlike ultracold atoms, different molecules display different many-body phases due to…
We have suggested a method for treating different quantum few-body dynamics without usual partial-wave analysis. With this approach new results were obtained in the physics of ultracold atom-atom collisions and ionization and…
The multiconfiguration time-dependent Hartree-Fock (MCTDHF) method is formulated for treating the coupled electronic and nuclear dynamics of diatomic molecules without the Born- Oppenheimer approximation. The method treats the full…
We introduce a novel approach for a fully quantum description of coupled electron-ion systems from first principles. It combines the variational quantum Monte Carlo (QMC) solution of the electronic part with the path integral (PI) formalism…
We present a novel M-theoretic approach of constructing and classifying anyonic topological phases of matter, by establishing a correspondence between (2+1)d topological field theories and non-hyperbolic 3-manifolds. In this construction,…