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An exchange energy functional is proposed and tested for obtaining a class of excited-state energies using density-functional formalism. The functional is the excited-state counterpart of the local-density approximation functional for the…
We study bulk recombination in a medium with energetic disorder by using the multiple trapping (MT) model under continuous irradiation with excitation light. Charge densities are shown to obey power law as a function of the intensity of…
Recent theories of hot-electron relaxation in dense hydrogen or deuterium are examined in the light of recent molecular-dynamics simulations as well as various theoretical developments within the two-temperature model. The theoretical work…
The energetic landscape of charge transfer (CT) states at the interface of electron donating and electron accepting domains in organic optoelectronic devices is crucial for their performance. Central questions -- such as the role of static…
Time-dependent density functional theory (TDDFT) is presently enjoying enormous popularity in quantum chemistry, as a useful tool for extracting electronic excited state energies. This article explains what TDDFT is, and how it differs from…
A two-electron one-dimensional model of a heteroatomic molecule composed of two open-shell atoms is considered. Including only two electrons isolates and examines the effect that the highest occupied molecular orbital has on the Kohn-Sham…
We propose an electro-hydrodynamics model to describe the dynamic evolution of a slender drop containing a dilute ionic surfactant on a naturally wettable surface, with a varying external electric field. This unified model reproduces…
The Marcus theory of electron transfer assumes that diabatic energy gaps are sampled from a single ensemble. This assumption can break down in spatially anisotropic environments, such as Faradaic reactions at electrochemical interfaces,…
We study phonon-mediated transitions between translational levels of an atom in a surface-induced potential. We present a general master equation governing the dynamics of the translational states of the atom. In the framework of the Debye…
The high density of evanescent modes in the vicinity of a metal leads to enhancement of the near-field F\"{o}rster resonant energy transfer (FRET) rate. We present a classical approach to calculate the FRET rate based on the dyadic Green's…
We propose a novel method to describe realistically ionization processes with absorbing boundary conditions in basis expansion within the formalism of the so-called Non-Adiabatic Quantum Molecular Dynamics. This theory couples…
We develop a combined theoretical and experimental method for estimating the amount of heating that occurs in metallic nanoparticles that are being imaged in an electron microscope. We model the thermal transport between the nanoparticle…
Accurately describing excited states within Kohn-Sham (KS) density functional theory (DFT), particularly those which induce ionization and charge transfer, remains a great challenge. Common exchange-correlation (xc) approximations are…
We study the temperature dependence of the conductivity of the 2D electronic solid. In realistic samples, a domain structure forms in the solid and each domain randomly orients in the absence of the in-plane field. At higher temperature,…
In this paper we analyse the mechanisms responsible for the bonding of electrons to metal surfaces. We present and validate a method to measure the energy distribution of dense electron ensembles at ambient conditions. We have found sharp…
High light absorption (~15%) and strong photoluminescence (PL) emission in monolayer (1L) transition metal dichalcogenide (TMD) make it an ideal candidate for optoelectronic applications. Competing interlayer charge (CT) and energy transfer…
The photodissociation dynamics of N$_3^+$ excited from its $^3 \Sigma_{\rm g}^{-}$ ground to the first excited singlet and triplet states is investigated. Three dimensional potential energy surfaces for the $^1$A$'$, $^1$A$''$, and $^3$A$'$…
Dynamical evolution and electromagnetically induced transparency (EIT) is investigated here in a three-level $\lambda$-type atomic system including near-dipole-dipole interaction among atoms. The system is driven by the probe and coupling…
Electron bulk energization in the diffusion region during anti-parallel symmetric reconnection entails two stages. First, the inflowing electrons are adiabatically trapped and energized by an ambipolar parallel electric field. Next, the…
Heating of trapped ion clouds by interactions with free electrons crossing the trapping potential was observed. A model describing such process was proposed and discussed. The presented approach predicts two effects: pushing and heating of…