Related papers: Adiabatic Approximation of the Correlation Functio…
Accurately treating strong electron correlation in quantum chemistry typically requires multireference wave-function methods with steep computational scaling. The recently proposed i-DMFT method promises near configuration-interaction…
It was recently shown that the exact potential driving the electron's dynamics in enhanced ionization of H$_2^+$ can have large contributions arising from dynamical electron-nuclear correlation, going beyond what any electrostatics-based…
The density linear response function for an inhomogeneous system of electrons in equilibrium with an array of fixed ions is considered. Two routes to its evaluation for extreme conditions (e.g., warm dense matter) are considered. The first…
Double ionization of diatomic molecules by short linearly polarized laser pulses is analyzed. We consider the final stage of the ionization process, that is the decay of a highly excited two electron molecule, which is formed after…
The Debye-H\" uckel formula for ionic activity coefficients is extended for concentrated solutions by solving a simple model of many-body Coulomb correlations and adding the Born solvation energy. Given the bulk permittivity, our formula is…
The present work explores quantitative limits to the Single-Active Electron (SAE) approximation, often used to deal with strong-field ionization and subsequent attosecond dynamics. Using a time-dependent multi\-configuration approach,…
We develop an adiabatic Floquet picture in the length gauge to describe the dynamics of a hydrogen atom in an intense laser field. In this picture, we discuss the roles played by frequency and intensity in terms of adiabatic potentials and…
The interaction of a helium atom with intense short 800 nm laser pulse is studied theoretically beyond the single-active-electron approximation. For this purpose, the time-dependent Schr\"odinger equation for the two-electron wave packet…
The electron localization in the dissociation of the asymmetric charged molecular ion HeH$^{2+}$ exposed to an intense few-cycle laser pulse is studied by solving numerically the 3D time-dependent Schr\"odinger equation. By varying the…
We study the interaction of strong femtosecond laser pulses with the C$_{60}$ molecule employing time-dependent density functional theory with the ionic background treated in a jellium approximation. The laser intensities considered are…
Molecular helium represents a benchmark system for testing $\textit{ab initio}$ calculations on few-electron molecules. We report on the determination of the adiabatic ionization energy of the $a\,^3\Sigma_u^+$ state of He$_2$,…
The adiabatic approximation in time-dependent density functional theory (TDDFT) yields reliable excitation spectra with great efficiency in many cases, but fundamentally fails for states of double excitation character. We discuss how…
Electron-electron correlation forms the basis of difficulties encountered in many-body problems. Accurate treatment of the correlation problem is likely to unravel some nice physical properties of matter embedded in this correlation. In an…
We derive an exact representation of the exchange-correlation energy within density functional theory (DFT) which spawns a class of approximations leading to correct long-range asymptotic behavior. In what amounts to be the simplest…
Multielectron tunneling ionization creates ionic coherence crucial for lasing and driving electron motion in molecules. While tunneling is well understood as a single active electron process, less emphasis has been placed on theoretical…
Time-dependent density functional theory continues to draw a large number of users in a wide range of fields exploring myriad applications involving electronic spectra and dynamics. Although in principle exact, the predictivity of the…
A new semiclassical approach to ionization by an oscillating field is presented. For a delta-function atom, an asymptotic analysis is performed with respect to a quantity h, defined as the ratio of photon energy to ponderomotive energy.…
We show that the time dependent single electron, nuclear density matrix of an interacting electronic system coupled to nuclear degrees of freedom can be exactly reproduced by that of an electronic system with arbitrarily specified…
The adiabatic connection interaction strength interpolation (ISI)-like method provides a high-level expression for the correlation energy, being in principle exact in the weak-interaction limit, where it recovers the second-order…
We derive a time-dependent density functional theory appropriate for calculating the near-edge X-ray absorption spectrum in molecules and condensed matter. The basic assumption is to increase the space of many-body wave functions from one…