Related papers: Representing Molecular Ground and Excited Vibratio…
The variational stochastic self-consistent harmonic approximation is combined with the calculation of third-order anharmonic coefficients within density-functional perturbation theory and the "$2n+1$" theorem to calculate anharmonic…
Microscopic optical model potential results for reaction cross sections of proton elastic scattering are presented. The applications cover the 10-1000 MeV energy range and consider both stable and unstable nuclei. The study is based on…
We study theoretically the quantum dynamics of nitrogen molecules (N$_2$) exposed to intense and ultrafast x-rays at a wavelength of 1.1 nm (1100 eV photon energy) from the Linac Coherent Light Source (LCLS) free electron laser. Molecular…
We extend the shell-model Monte Carlo applications to the rare-earth region to include the odd-even nucleus ${}^{161}$Dy. The projection on an odd number of particles leads to a sign problem at low temperatures making it impractical to…
We apply a spin-projection method to calculate microscopically the level densities of a family of nickel isotopes $^{59-64}$Ni using the shell model Monte Carlo approach in the complete $pfg_{9/2}$ shell. Accurate ground-state energies of…
We study the energy levels of H$_2$ molecules in a superstrong magnetic field ($B\go 10^{12}$ G), typically found on the surfaces of neutron stars. The interatomic interaction potentials are calculated by a Hartree-Fock method with…
We introduce a theoretical approach to study the quantum-dissipative dynamics of electronic excitations in macromolecules, which enables to perform calculations in large systems and cover long time intervals. All the parameters of the…
(Abridged) Organic molecules are important constituents of protoplanetary disks. Their ro-vibrational lines observed in the near- and mid-infrared are commonly detected toward T Tauri disks. These lines are the only way to probe the…
The motion of chemical bonds within molecules can be observed in real time, in the form of vibrational wavepackets prepared and interrogated through ultrafast nonlinear spectroscopy. Such nonlinear optical measurements are commonly…
A theoretical investigation of the dissociative excitation by electron impact on the NO molecule is presented, aiming to make up for the lack of data for this process in the literature. A full set of vibrationally-resolved cross sections…
The model-free analysis of experimental data in the intensities of two-step cascades into 163Dy shows, that the basically special features of the cascade gamma-decay of its compound-state completely correspond to those observed in other…
We developed a general theoretical approach and a user-ready computer code that permit to study the dynamics of collisional energy transfer and ro-vibrational energy exchange in complex molecule-molecule collisions. The method is a mixture…
Electric dipole and polarizability surfaces are developed for the methanol (CH$_3$OH) molecule using ab initio electronic structure data, computed at the CCSD/aug-cc-pVTZ level of theory, and equivariant neural networks. These property…
Highly excited vibrational states of an isolated molecule encode the vibrational energy flow pathways in the molecule. Recent studies have had spectacular success in understanding the nature of the excited states mainly due to the extensive…
Quantum simulations of the hydroxide anion and hydroxyl radical are reported, employing variational quantum algorithms for near-term quantum devices. The energy of each species is calculated along the dissociation curve, to obtain…
Accurate simulation of the non-adiabatic dynamics of molecules in excited electronic states is key to understanding molecular photo-physical processes. Here we present a novel method, based on a semiclassical approximation, that is as…
We have modeled the simultaneous first-order Fermi shock acceleration of protons, electrons, and helium nuclei by relativistic shocks. By parameterizing the particle diffusion, our steady-state Monte Carlo simulation allows us to follow…
The path-integral formulation of the statistical mechanics of quantum many-body systems is described, with the purpose of introducing practicaltechniques for the simulation of solids. Monte Carlo and molecular dynamics methods for…
The harmonic approximation of ionic fluctuations and the linear coupling between phonons and electrons provide the standard framework to compute, from first principles, the contribution of nuclear dynamics and its interaction with electrons…
In glasses and other disordered materials, measurements of the vibrational density of states reveal that an excess number of long-wavelength (low-frequency) modes, as compared to the Debye scaling seen in crystalline materials, is…