Related papers: Implementation of a time-dependent multiconfigurat…
In this work we report ab initio calculations for the $H_2^+$ molecule interacting with ultrashort intense laser pulses. We analyse several observables that can, in principle, be available experimentally, in order to get a deeper…
It is a straightforward result of electromagnetism that dipole oscillators radiate more strongly when they are synchronized, and that if there are $N$ dipoles, the overall emitted intensity scales with $N^2$. In atomic physics, such an…
A new decomposition of the Dirac structure of nucleon self-energies in the Dirac Brueckner-Hartree-Fock (DBHF) approach is adopted to investigate the equation of state for asymmetric nuclear matter. The effective coupling constants of…
Recent progress in coherent quantum interactions between free-electron pulses and laser-induced near-field light have revolutionized electron wavepacket shaping. Building on these advancements, we numerically explore the potential of…
We present a channel-resolved interpretation of laser-driven Coulomb explosion of the HCl dimer from an ensemble of trajectories. Three dominant outcomes are identified: a minor three-body channel and two four-body channels (sequential and…
We study a general problem of the translational/rotational/vibrational/electronic dynamics of a diatomic molecule exposed to an interaction with an arbitrary external electromagnetic field. The theory developed in this paper is relevant to…
We introduce an active-space embedding framework for core-level spectroscopies that connects localized atomic multiplets to continuum resonances within a plane-wave DFT/PAW description. The approach is complementary to widely used…
We review different computational methods for the calculation of photoelectron spectra and angular distributions of atoms and molecules when excited by laser pulses using time-dependent density-functional theory (TDDFT) that are suitable…
The exact factorization of an electron-nuclear wavefunction [A. Abedi, N. T. Maitra, and E. K. U. Gross, Phys. Rev. Lett. 105, 123002 (2010)] allows us to define the rigorous nuclear time-dependent Schr\"{o}dinger equation (TDSE) with a…
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 summary of recent researches on nuclear dynamics with realistic microscopic quantum approaches is presented. The Balian-V\'en\'eroni variational principle is used to derive the time-dependent Hartree-Fock (TDHF) equation describing the…
Time-frequency (TF) analysis is a powerful tool for exploring ultrafast dynamics in atoms and molecules. While some TF methods have demonstrated their usefulness and potential in several of quantum systems, a systematic comparison among…
The dynamics and processes involved in particle-molecule scattering, including nuclear dynamics, are described and analyzed using various quantum information quantities throughout the different stages of the scattering. The main process…
An independent control of the flux and energy of ions impacting on an object immersed in a plasma is often desirable for many industrial processes such as microelectronics manufacturing. We demonstrate that a simultaneous control of these…
We present an easy-to-implement numerical method for analyzing electromagnetic wave propagation in dielectric rings. Our approach employs a finite-difference-based solver in cylindrical coordinates, solving a mixed electric-magnetic field…
A new scheme to study the properties of finite nuclei is proposed based on the Dirac-Brueckner-Hartree-Fock (DBHF) approach starting from a bare nucleon-nucleon interaction. The relativistic structure of the nucleon self-energies in nuclear…
Inspired by the formulation of quantum-electrodynamical time-dependent density functional theory (QED-TDDFT) by Rubio and coworkers, we propose an implementation that uses dimensionless amplitudes for describing the photonic contributions…
Machine learning (ML) plays an important role in quantum chemistry, providing fast-to-evaluate predictive models for various properties of molecules. However, most existing ML models for molecular electronic properties use density…
In this Colloquium, the wavefunction-based Multiconfigurational Time-Dependent Hartree approaches to the dynamics of indistinguishable particles (MCTDH-F for Fermions and MCTDH-B for Bosons) are reviewed. MCTDH-B and MCTDH-F or, together,…
Density matrix embedding theory (DMET) is a fully quantum-mechanical embedding method which shows great promise as a method of defeating the inherent exponential cost scaling of multiconfigurational wave function-based calculations by…