Related papers: Exact factorization of the time-dependent electron…
We report the results of a first-principles study of dissociative electron attachment to H2O. The cross sections are obtained from nuclear dynamics calculations carried out in full dimensionality within the local complex potential model by…
Nuclear Generalized Parton Distributions (GPDs), a unique tool to access several crucial features of nuclear structure, could be measured in the coherent channel of hard exclusive processes, such as deep electroproduction of photons and…
We analyze the effect of an external electric field on the electronic structure of molecules which have been recently studied as molecular wires or diodes. We use a self-consistent tight binding technique which provides results in good…
The dissociative ionization of $H_2^+$ in a linearly polarized, 400 nm laser pulse is simulated by solving a three-particle time-dependent Schr\"odinger equation in full dimensionality without using any data from quantum chemistry…
We study a multi-determinant approach to the time evolution of the nuclear wave functions (TDMD). We employ the Dirac variational principle and use as anzatz for the nuclear wave-function a linear combination of Slater determinants and…
The Exact Factorization (XF) of molecular wavefunctions can be viewed as an 'electronic wavepacket' framework for quantum dynamics. It is an appealing alternative to the conventional non-adiabatic dynamics, unfolding in the space of coupled…
The electromagnetic field can be expressed in terms of two complex potentials $ \alpha, \beta ,$ which are related to the Debye potentials. The evolution equations for these potentials are derived, which are separable either in parabolic…
Two-color laser fields offer significantly enhanced control over electron excitation dynamics under ultrashort intense laser pulses compared to monochromatic fields. However, their strong nonlinearity necessitates computationally expensive…
A general analytical expression for the double differential cross section of inclusive deuteron stripping reaction on nuclei at intermediate energies of incident particles was obtained in the diffraction approximation. Nucleon-nucleus…
We develop numerical methods to calculate electron dynamics in crystalline solids in real-time time-dependent density functional theory employing exchange-correlation potentials which reproduce band gap energies of dielectrics; a meta…
A practical computational scheme based on time-dependent density functional theory (TDDFT) and ultrasoft pseudopotential (USPP) is developed to study electron dynamics in real time. A modified Crank-Nicolson time-stepping algorithm is…
A complete and improved calculation of phase space factors (PSF) for $2\nu\beta\beta$ and $0\nu\beta\beta$ decay is presented. The calculation makes use of exact Dirac wave functions with finite nuclear size and electron screening and…
We develop a stochastic approach for describing 3D-phase transformations ruled by time-dependent correlated nucleation at solid surfaces. The kinetics is expressed as a series of correlation functions and, at odds with modeling based on…
An electron density functional approach for the calculation of the nuclear multipole moments is presented. The electronic matrix elements entering the experimentally observed hyperfine electron-nucleus interaction constants in atoms are…
Background. One important ingredient for many applications of nuclear physics to astrophysics, nuclear energy, and stockpile stewardship are cross sections for reactions of neutrons with rare isotopes. Since direct measurements are often…
Nuclear quantum effects and non-Born--Oppenheimer effects play a vital role in many chemical and biological processes, motivating the incorporation of such effects into dynamical simulations. In real-time nuclear--electronic orbital…
The past decade has witnessed tremendous progress in the theoretical and computational tools that produce our understanding of nuclei. A number of microscopic calculations of nuclear electroweak structure and reactions have successfully…
We introduce a framework for resolving electron-hole dynamics within wavefunction-based multiconfigurational time-dependent Hartree-Fock (MCTDHF) theory. Central to this framework is a time-domain generalization of the extended Koopmans'…
We investigate the energy dependence of potentials defined through the Bethe-Salpeter wave functions. We analytically evaluate such a potential in the Ising field theory in 2 dimensions and show that its energy dependence is weak at low…
The real-time-propagation formulation of time-dependent density-functional theory (RT-TDDFT) is an efficient method for modeling the optical response of molecules and nanoparticles. Compared to the widely adopted linear-response TDDFT…