Related papers: Charge Transfer in Partition Theory
We develop a thermodynamic description of accumulation-layer heterostructures in which the induced sheet density is partitioned between the near-interface accumulation-layer charge and a complementary screening charge in the surrounding…
In quantum/classical (QM/CM) partitioning methods for multi-scale modeling, one is often forced to introduce uncontrolled phenomenological effects of the environment (CM) in the quantum (QM) domain as ab initio quantum calculations are…
We consider a charged quantum particle in a random magnetic field with Gaussian, delta-correlated statistics. We show that although the single particle properties are peculiar, two particle quantities such as the diffusion constant can be…
We investigate the dispersion of the charge carrier plasmon in the three prototypical charge-density wave bearing transition-metal dichalcogenides 2H-TaSe2, 2H-TaS2 and 2H-NbSe2 employing electron energy-loss spectroscopy. For all three…
We investigate the electron transfer from a dissociatively adsorbed H2 molecule to a Au(111) surface using the first-principles methods. A fractional electron transfers from a molecule to a substrate, and potential energy increases during…
We present theoretical models for the time-dependent voltage of an electrochemical cell in response to a current step, including effects of diffuse charge (or "space charge") near the electrodes on Faradaic reaction kinetics. The full model…
We apply a number of atomic decomposition schemes across the standard QM7 dataset -- a small model set of organic molecules at equilibrium geometry -- to inspect the possible emergence of trends among contributions to atomization energies…
Constrained density functional theory (CDFT) is used to evaluate the energy level alignment of a benzene molecule as it approaches a graphene sheet. Within CDFT the problem is conveniently mapped onto evaluating total energy differences…
A general first-principles theory of dissociative recombination is developed for highly-symmetric molecular ions and applied to H$_3$O$^{+}$ and CH$_3^+$, which play an important role in astrophysical, combustion, and laboratory plasma…
We introduce a system-independent method to derive effective atomic C$_6$ coefficients and polarizabilities in molecules and materials purely from charge population analysis. This enables the use of dispersion-correction schemes in…
Charge transfer between metal nanoparticles and the supported TiO2 surface is primarily important for catalytic applications as it greatly affects the catalytic activity and the thermal stability of the deposited nanoparticles on the…
A Hamiltonian based approach using spatially localized projection operators is introduced to give precise meaning to the chemically intuitive idea of the electronic energy on a quantum subsystem. This definition facilitates the study of…
Diffusion-driven processes are important phenomena of materials science in the field of energy conversion and transmission. During the conversion from chemical energy to electrical energy, the species diffusion is generally linked to the…
The properties of the first-order phase transition in a set of plasma models with common feature - absence of individual correlations between charges of op-posite sign, have been studied. Predicted discontinuities in equilibrium non-uniform…
Using a wave packet propagation approach, we find that the resonant charge transfer process of H^- near a Cu(111) surface is strongly influenced by transient hybrid states. These states originate from an ion-induced confinement parallel to…
The unified 3D phase-field model for the description of the lithium-ion cell as a whole is developed. The model takes into account the realistic distribution of particles in porous electrodes, percolative transport of ions, and the…
The introduction of gases like nitrogen or neon for cooling the edge region of magnetically confined fusion plasmas has triggered a renewed interest in state selective cross sections necessary for plasma diagnostics by means of charge…
The competition between intra molecular charge redistribution and fragmentation has been studied in small molecules containing iodine by using intense ultrashort pulses in the extreme ultraviolet regime (XUV). We show that after an element…
The study of electronic transitions within a molecule connected to the absorption or emission of light is a common task in the process of the design of new materials. The transitions are complex quantum mechanical processes and a detailed…
A double-atom partitioning of the molecular one-electron density matrix is used to describe atoms and bonds. All calculations are performed in Hilbert space. The concept of atomic weight functions (familiar from Hirshfeld analysis of the…