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The symmetry-projected Hartree--Fock ansatz for the electronic structure problem can efficiently account for static correlation in molecules, yet it is often unable to describe dynamic correlation in a balanced manner. Here, we consider a…
Multi-configurational approaches yield universal wave function parameterizations that can qualitatively well describe electronic structures along reaction pathways. For quantitative results, multi-reference perturbation theory is required…
Electronic correlations beyond static mean-field theories are of fundamental importance in describing the properties of complex materials - such as transition-metal oxides - where the low-energy physics is driven by localized d or f…
We present a study of dissociative electron attachment and vibrational excitation processes in electron collisions with the CF$_3$Cl molecule. The calculations are based on the two-dimensional nuclear dynamics including the C-Cl symmetric…
New developments have been brought to our energy-, spin- and parity-dependent nuclear level densities based on the microscopic combinatorial method. Our new calculation is based on the BSkG3 mean-field model which relies on a…
The ultrafast electronic and nuclear dynamics of H2 laser-induced double ionization is studied using a time-dependent wave packet approach that goes beyond the fixed nuclei approximation. The double ionization pathways are analyzed by…
Kinetic energy and angular distributions of O$^-$ ions formed by dissociative electron attachment to CO molecule have been studied for 9, 9.5, 10, 10.5, 11, 11.5 eV incident electron energies around the resonance using time sliced velocity…
A systematic study of nuclear level densities has been carried out within the relativistic Hartree-Bogoliubov plus combinatorial framework. Calculations were performed for even-even nuclei with available experimental data, based on the…
The interplay of electronic and nuclear degrees of freedom presents an outstanding problem in condensed matter physics and chemistry. Computational challenges arise especially for large systems, long time scales, in nonequilibrium, or in…
The dynamic hyperpolarizability of a particle bound by the one-dimensional $\delta$-function potential is obtained in closed form. On the first step, we analyze the singular structure of the non-linear response function as given by the…
We report the detailed dynamics of the site selectivity observed in the dissociative electron attachment (DEA) process in ethanol based on the momentum images obtained using the velocity slice imaging technique. The H- dissociation channel…
The dissociative ionization of H2+ interacting with intense, femtosecond extreme-ultraviolet laser pulses is investigated theoretically. This is done by numerical propagation of the time-dependent Schr\"{o}dinger equation for a colinear…
Water-solid interfaces pervade the natural environment and modern technology. On some surfaces, water-water interactions induce the formation of partially dissociated interfacial layers; understanding why is important to model processes in…
A first principles quantum formalism to describe the non-adiabatic dynamics of electrons and nuclei based on a second quantization representation (SQR) of the electronic motion combined with the usual representation of the nuclear…
Here the recently proposed time-dependent quantum Monte Carlo method is applied to three dimensional para- and ortho-helium atoms subjected to an external electromagnetic field with amplitude sufficient to cause significant ionization. By…
Fully numerical mesh solutions of 2D and 3D quantum equations of Schroedinger and Hartree-Fock type allow us to work with wavefunctions which possess a very flexible geometry. This flexibility is especially important for calculations 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…
A first-principles coupled electron-nuclear dynamics simulation based on real-time, time-dependent density functional theory and Ehrenfest dynamics quantitatively repro-duces bimodal translational energy loss and angular distributions…
In the first part of our theoretical study of correlated atomic wires on substrates, we introduced lattice models for a one-dimensional quantum wire on a three-dimensional substrate and their approximation by quasi-one-dimensional effective…
We examine the spectral structure and many-body dynamics of two and three repulsively interacting bosons trapped in a one-dimensional double-well, for variable barrier height, inter-particle interaction strength, and initial conditions. By…