On the stability of hole states in molecules and clusters

Article Computer Science, Interdisciplinary Applications

Quantum Dissipative Dynamics (QDD): A real-time real-space approach to far-off-equilibrium dynamics in finite electron systems

P. M. Dinh et al.

Summary: This paper introduces QDD, a code package for simulating the dynamics of electrons and ions under external electromagnetic fields, considering electron emission and dissipative dynamics induced by electron-electron collisions. The code is based on Time-Dependent Density Functional Theory (TDDFT) and Self-Interaction Correction (SIC), allowing tracking of dissipative dynamics induced by dynamical correlations.

COMPUTER PHYSICS COMMUNICATIONS (2022)

Add to Collection

Article Multidisciplinary Sciences

Extracting sub-cycle electronic and nuclear dynamics from high harmonic spectra

Dane R. Austin et al.

Summary: A new methodology for measuring few-femtosecond electronic and nuclear dynamics in atoms and polyatomic molecules using multidimensional high harmonic generation (HHG) spectroscopy has been presented. The method has been applied to xenon atoms and benzene molecules, revealing dynamics in both systems.

SCIENTIFIC REPORTS (2021)

Add to Collection

Article Chemistry, Physical

Self-interaction-correction and electron removal energies

P. G. Reinhard et al.

Summary: This paper addresses the issue of self-interaction correction in static calculations of atoms and molecules, focusing on electron removal energy and hole states. By comparing two definitions of removal energies and studying different systems, it is found that SIC leads to significant improvements over the initial LDA approximation, with variations observed in different types of binding. The quality of Koopman's theorem also varies among systems, with stronger changes observed in metallic or dipolar binding systems.

THEORETICAL CHEMISTRY ACCOUNTS (2021)

Add to Collection

Article Chemistry, Physical

Attosecond charge migration following oxygen K-shell ionization in DNA bases and base pairs

Fatemeh Khalili et al.

Summary: Core ionization of DNA initiates a cascade of events that can result in cellular inactivation or death. Research shows that pronounced fluctuations around the core-hole lead to migrations in various valence orbitals. Additionally, the creation of a core-hole in oxygen may enhance charge migration.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2021)

Add to Collection

Article Chemistry, Physical

Ultrafast geometrical reorganization of a methane cation upon sudden ionization: an isotope effect on electronic non-equilibrium quantum dynamics

Cayo E. M. Goncalves et al.

Summary: The ultrafast structural dynamics in CH4+ and CD4+ cations exhibit a strong isotope effect, with the high ratio being attributed to the faster electronic coherence dynamics in CH4+.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2021)

Add to Collection

Article Optics