Related papers: Efficient electronic structure calculation for mol…
Electronic structure methods for accurate calculation of molecular properties have a high cost that grows steeply with the problem size, therefore, it is helpful to have the underlying atomic basis functions that are less in number but of…
New ways to treat electron correlation in electronic structure problems are discussed in the context of many-electron theory. The present work focuses primarily on static correlation. In related work, a method for including dynamical…
We analyze a model problem representing a multi-electronic molecule sitting on a metal surface. Working with a reduced configuration interaction Hamiltonian, we show that one can extract very accurate ground state wavefunctions as compared…
In the present paper we give numerical estimations of the plasma ion electric microfield mixing dynamics rate. This rate was deduced from a quantum atomic density matrix formalism and corresponds to the mixing dynamics effect of energy…
Quantum coherence between electronic states of a photoionized molecule and the resulting process of ultrafast electron-hole migration have been put forward as a possible quantum mechanism of charge-directed reactivity governing the…
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…
Coulomb interactions that occur in electronic structure calculations are correlated by allowing basis function components of the interacting densities to polarize, thereby reducing the magnitude of the interaction. Exchange integrals of…
The progress and the chronology in understanding the influence of electron correlations on the electronic structure of atoms and the dynamics of atomic processes are reviewed focusing on benchmark rare-gas atoms. The contributions and the…
We study a nonlinear Schr\"odinger equation which arises as an effective single particle model in X-ray Free Electron Lasers (XFEL). This equation appears as a first-principles model for the beam-matter interactions that would take place in…
Short-wavelength free-electron lasers with their ultrashort pulses at high intensities have originated new approaches for tracking molecular dynamics from the vista of specific sites. X-ray pump X-ray probe schemes even allow to address…
Present photoionization experiments cannot measure molecular frame photoelectron angular distributions (MFPAD) from the outermost valence electrons of molecules. We show that details of the MFPAD can be retrieved with high-order harmonics…
Hyperfine-structures of highly charged ions (HCIs) are favourable spectroscopic targets for exploring fundamental physics as well as nuclear properties. Recent proposals of HCI atomic clocks highlight their importance, especially for…
In parallel with the evolution of femtosecond and attosecond laser as well as free-electron laser technology, a variety of theoretical methods have been developed to describe the behavior of atoms, molecules, clusters, and solids under the…
This article reviews recent developments in multiresolution analysis which make it a powerful tool for the systematic treatment of the multiple length-scales inherent in the electronic structure of matter. Although the article focuses on…
Coherent diffraction imaging (CDI) of single molecules at atomic resolution is a major goal for the x-ray free electron lasers (XFELs). However, during an imaging pulse, the fast laser-induced ionization may strongly affect the recorded…
We develop a time-dependent theory to investigate electron dynamics and photoionization processes of diatomic molecules interacting with strong laser fields including electron-electron correlation effects. We combine the recently formulated…
We introduce a method of molecular dynamics in shape space aimed at metal clusters. The ionic degrees of freedom are described via a dynamically deformable jellium with inertia parameters derived from an incompressible, irrotational flow.…
Molecular photoabsorption results in an electronic excitation/ionization which couples to the rearrangement of the nuclei. The resulting intertwined change of nuclear and electronic degrees of freedom determines the conversion of…
In Starrett and Saumon [Phys. Rev. E 87, 013104 (2013)] a model for the calculation of electronic and ionic structures of warm and hot dense matter was described and validated. In that model the electronic structure of one "atom" in a…
Light-induced molecular dynamics often involve the excitation of several electronic, vibrational, and rotational states. Since the ensuing electronic and nuclear motion determines the pathways and outcomes of photoinduced reactions, our…