相关论文: Representing Molecular Ground and Excited Vibratio…
We introduce an efficient scheme for the molecular dynamics of electronic systems by means of quantum Monte Carlo. The evaluation of the (Born-Oppenheimer) forces acting on the ionic positions is achieved by two main ingredients: i) the…
Resonant vibrational excitation cross sections and the corresponding rate coefficients for electron-N$_2$ collisions occurring through the N$_2^-(\textrm{X}\ ^2\Pi_g)$ resonant state are reviewed. New calculations are performed using…
We present a new analysis of the helicity parton distributions of the nucleon. The analysis takes into account the available data from inclusive and semi-inclusive polarized deep inelastic scattering, as well as from polarized pp scattering…
The reliability of the approximations commonly adopted in the calculation of static optical (hyper)polarizabilities is tested against exact results obtained for an interesting toy-model. The model accounts for the principal features of…
We report on the calculation of the ground-state atomic kinetic energy, $E_{k}$, and momentum distribution of solid Ne by means of the diffusion Monte Carlo method and Aziz HFD-B pair potential. This approach is shown to perform notably for…
We propose a method, based on a Generalized Heisenberg Algebra (GHA), to reproduce the anharmonic spectrum of diatomic molecules. The theoretical spectrum generated by GHA allows us to fit the experimental data and to obtain the…
A faithful description of chemical processes requires exploring extended regions of the molecular potential energy surface (PES), which remains challenging for strongly correlated systems. Transferable deep-learning variational Monte Carlo…
Recently, Tao and Mo (TM) derived a meta-generalized gradient approximation functional based on a model exchange-correlation hole. In this work, the performance of this functional is assessed on standard test sets, using the…
We have developed a formulation of density functional perturbation theory for the calculation of vibrational frequencies in molecules and solids, which uses numerical atomic orbitals as a basis set for the electronic states. The (harmonic)…
We leverage the power of neural quantum states to describe the ground state wave function of solid and liquid atomic hydrogen, including both electronic and protonic degrees of freedom. For static protons, the resulting Born-Oppenheimer…
The detection of vibrational excitations of individual molecules on surfaces by scanning tunneling spectroscopy does not obey strict selection rules but rather propensity rules. The experimental verification of these is challenging because…
The complexity of many-body quantum wave functions is a central aspect of several fields of physics and chemistry where non-perturbative interactions are prominent. Artificial neural networks (ANNs) have proven to be a flexible tool to…
Variational optimization of neural-network quantum state representations has achieved FCI-level accuracy for ground state calculations, yet computing optical properties involving excited states remains challenging. In this work, we present…
We examine the eigenfrequencies of gravitational waves from the protoneutron stars (PNSs) provided via the core-collapse supernovae, focusing on how the frequencies depend on the dimension of numerical simulations especially for the early…
We obtained a density-dependent analytical expression of binding energy per nucleon for different neutron-proton asymmetry of the nuclear matter (NM) with a polynomial fitting, which manifests the results of effective field theory motivated…
This work presents the bound-state spectra of Morse oscillator, which remains one of the oldest important model potentials for molecules. Accurate ro-vibrational energies are obtained by means of a generalized pseudospectral method that…
We use ab initio molecular dynamics simulations to quantify structural and thermodynamic properties of a model proton transfer reaction that converts a neutral glycine molecule, stable in the gas phase, to the zwitterion that predominates…
We present the results of 3D, high-resolution calculations of neutron star mergers. Using Newtonian gravity, but adding the forces from the emission of gravitational waves, we solve the hydrodynamics equations using the smoothed particle…
Level density $\rho$ is derived for a finite system with strongly interacting nucleons at a given energy E, neutron N and proton Z particle numbers, projection of the angular momentum M, and other integrals of motion, within the…
A new method for extracting neutron densities from intermediate energy elastic proton-nucleus scattering observables uses a global Dirac phenomenological (DP) approach based on the Relativistic Impulse Approximation (RIA). Data sets for…