相关论文: A Mathematical Theory for Vibrational Levels Assoc…

High-order harmonic generation (HHG) results from strong-field laser matter interaction and it is one of the main processes that are used to extract electron structural and dynamical information about the atomic or molecular targets with…

The problem of calculating the electron-positively charged particle correlation energy poses a challenge in the field of quantum chemistry beyond the adiabatic approximation. In this study, a toy model called Exotic Harmonium is developed…

A detailed study of the lowest states $1s_0, 2p_{-1}, 2p_0$ of the hydrogen atom placed in a magnetic field $B\in(0-4.414\times 10^{13} {\rm G})$ and their electromagnetic transitions ($1s_{0} \leftrightarrow 2p_{-1}$ and $ 1s_{0}…

We improve a lattice model of water introduced by Sastry, Debenedetti, Sciortino, and Stanley to give insight on experimental thermodynamic anomalies in supercooled phase, taking into account the correlations between intra-molecular…

Laser-induced molecular alignment is well understood within the framework of the Born-Oppenheimer (BO) approximation Without the BO approximation, however, the concept of molecular structure is lost, making alignment hard to define…

We present two methods for computing the dynamic structure factor for warm dense hydrogen without invoking either the Born-Oppenheimer approximation or the Chihara decomposition, by employing a wave-packet description that resolves the…

The detection of electron motion and electronic wavepacket dynamics is one of the core goals of attosecond science. Recently, choosing the nitric oxide (NO) molecule as an example, we have introduced and demonstrated a new experimental…

The semiclassical approximation for electron wave-packets in crystals leads to equations which can be derived from a Lagrangian or, under suitable regularity conditions, in a Hamiltonian framework. In the plane, these issues are studied %in…

We introduce vibrational heat-bath configuration interaction (VHCI) as an accurate and efficient method for calculating vibrational eigenstates of anharmonic systems. Inspired by its origin in electronic structure theory, VHCI is a selected…

We treat a system (a molecule or a solid) in which electrons are coupled linearly to any number and type of harmonic oscillators and which is further subject to external forces of arbitrary symmetry. With the treatment restricted to the…

While linear molecules in their vibrational ground state cannot carry angular momentum around their symmetry axis, the presence of vibrational excitations can induce deformations away from linearity and therefore also allow angular momentum…

In this work, the hydrogen's ionization energy was used to constrain the free parameter $b$ of three Born-Infeld-like electrodynamics namely Born-Infeld itself, Logarithmic electrodynamics and Exponential electrodynamics. An analytical…

Molecular hydrogen in silicon has been studied by path-integral molecular dynamics simulations in the canonical ensemble. Finite-temperature properties of these point defects were analyzed in the range from 300 to 900 K. Interatomic…

The choice of vibrational coordinates is crucial for the accuracy, efficiency, and interpretability of molecular vibrational dynamics and spectra calculations. We explore the recently proposed normalizing-flow vibrational coordinates, which…

We calculate the ground--state energy and other physical properties of the hydrogen atom inside a spherical box with an impenetrable wall. We apply the variational method and perturbation theory and compare both approximate results. We show…

We propose to use diatomic molecular ions to search for strongly enhanced effects of variation of fundamental constants. The relative enhancement occurs in transitions between nearly degenerate levels of different nature. Since the trapping…

Simulating vibrationally resolved electronic spectra of anharmonic systems, especially those involving double-well potential energy surfaces, often requires expensive quantum dynamics methods. Here, we explore the applicability and…

A model based on the strong-field and Born-Oppenheimer approximations qualitatively describes the distribution over vibrational states formed in a diatomic molecular ion following ionization of the neutral molecule by intense laser pulses.…

The orientational correlation scheme introduced earlier for tetrahedral molecules is extended for being able to classify orientational correlations between pairs of high symmetry molecules. While in the original algorithm a given…

A novel mixed-hybrid method for Kirchhoff-Love shells is proposed that enables the use of classical, possibly higher-order Lagrange elements in numerical analyses. In contrast to purely displacement-based formulations that require higher…