Related papers: Localized intrinsic bond orbitals decode correlate…
The possibility of observing correlation-driven charge migration has been a driving force behind theoretical and experimental developments in the field of attosecond molecular science since its inception. Despite significant…
The possibility of suddenly ionized molecules undergoing extremely fast electron hole dynamics prior to significant structural change was first recognized more than 20 years ago and termed charge migration. The accurate probing of ultrafast…
In many organic molecules the strong coupling of excess charges to vibrational modes leads to the formation of polarons, i.e., a localized state of a charge carrier and a molecular deformation. Incoherent hopping of polarons along the…
Charge migration is the electronic response that immediately follows localized ionization or excitation in a molecule, before the nuclei have time to move. It typically unfolds on sub-femtosecond time scales and most often corresponds to…
Photo-ionization induced ultrafast electron dynamics is considered as a precursor to the slower nuclear dynamics associated with molecular dissociation. Here, using ab initio multielectron wave-packet propagation method, we study the…
Charge excitations in Mott insulators (MIs) are distinct from their band-insulator counterparts and they can provide a mechanism for energy harvesting in solar cells based on strongly correlated electronic materials. In this paper, we study…
In this paper, the orbits of a charged particle near the event horizon of a magnetized black hole are investigated. For a static black hole of mass $M$ immersed in a homogeneous magnetic field $B$, the dimensionless parameter $b=eBGM/…
We investigate theoretically charge migration following prompt double ionization of a polyatomic molecule (C$_2$H$_4$BrI) and find that for double ionization, correlation-driven charge migration appears to be particularly prominent, i.e.,…
Due to electronic many-body effects, the ionization of a molecule can trigger ultrafast electron dynamics appearing as a migration of the created hole charge throughout the system. Here we propose a scheme for control of the charge…
A time-dependent approach is used to explore inelastic effects during electron transport through few-level systems. We study a tight-binding chain with one and two sites connected to vibrations. This simple but transparent model gives…
We consider the inspiral of black holes carrying U(1) charge that is not electromagnetic, but corresponds to some dark sector. In the weak-field, low-velocity regime, the components follow Keplerian orbits. We investigate how the orbital…
Attosecond chemistry involves developing strategies to manipulate electronic coherent waves in molecules, which can influence the outcome of photoinduced reactions. While recent progress in this field calls for investigations of…
It is still a matter of controversy whether the relative difference in hole and electron transport in solution-processed organic semiconductors is either due to intrinsic properties linked to chemical and solid-state structure or to…
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…
Charge transport in two zinc metal-organic frameworks (MOFs) has been investigated using periodic semiempirical molecular orbital calculations with the AM1* Hamiltonian. Restricted Hartree-Fock calculations underestimate the band gap…
We present a simple and general method for construction of localized orbitals to describe electronic structure of extended periodic metals and insulators as well as confined systems. Spatial decay of these orbitals is found to exhibit…
Many-body localization (MBL) is a novel prototype of ergodicity breaking due to the emergence of local integrals of motion (LIOMs) in a disordered interacting quantum system. To better understand the role played by the existence of such…
Localized orbitals are important for modeling and interpreting complicated electronic structures of atoms and molecules in a chemically meaningful way. Here, we present the parameter-free procedure for transforming delocalized molecular…
Charge transfer among individual atoms in a molecule is the key concept in the modern electronic theory of chemical bonding. In this work, we defined an atomic region between two atoms by Slater orbital exponents of valence electrons and…
Transport of ions in molecular-scale confined spaces is central to all aspects of life and technology: into a crack, it may break steel within days; through a membrane separator, it determines the efficiency of electrochemical energy…