相关论文: An Empirical Charge Transfer Potential with Correc…
The Empirical Valence Bond (EVB) method offers a suitable framework to obtain reactive potentials through the coupling of non-reactive force fields. However, most of the implemented functional forms for the coupling terms depend on complex…
Multistate empirical valence bond (EVB) models provide an accurate description of the energetics of proton transfer and solvation in complex molecular systems and can be efficiently used in molecular dynamics computer simulations. Within…
We present a two-state empirical valence bond (EVB) potential describing interactions between sulphuric acid and water molecules and designed to model proton transfer between them within a classical dynamical framework. The potential has…
Quantum simulation offers a route to study open-system molecular dynamics in non-perturbative regimes by programming the interactions among electronic, vibrational, and environmental degrees of freedom on similar energy scales. Trapped-ion…
The grid-connected electric vehicles (EVs) serve as a promising regulating resource in the distribution grid with Vehicle-to-Grid (V2G) facilities. In the day-ahead stage, electric vehicle batteries (EVBs) need to be precisely dispatched…
We investigate an extension of excited state mean-field theory in which the energy expression is augmented with density functional components in an effort to include the effects of weak electron correlations. The approach remains…
We present a new interatomic potential for water captured in a charge-transfer embedded atom method (EAM) framework. The potential accounts for explicit, dynamical charge transfer in atoms as a function of the local chemical environment. As…
Conceptualization, theory, method developments and implementations are always of great importance and an interesting task to explore a new dimension in science and technology, which is highly solicited for various functional-driven…
Microscopic theory of the nonradiative energy transfer in a system of III-V semiconductor quantum dots is elaborated in our work. The energy transfer both due to direct Coulomb and due to exchange interactions between two quantum dots…
This Letter uncovers five distinct charge transport modes and their transitions in dual-energy electron beam diodes. We via first-principle particle-in-cell (PIC) simulations establish that the specific mode (e.g., space charge…
We evaluate, by means of variational calculations, the bound state energy E_B of a pair of charges located on the surface of a cylinder, interacting via Coulomb potential - e^2 / r . The trial wave function involves three variational…
Quantum--Mechanical methods that are both computationally fast and accurate are not yet available for electronic excitations having charge transfer character. In this work, we present a significant step forward towards this goal for those…
To describe excited states, the electron density alone being insufficient, we use the noninteracting reference density matrix $\gamma_{s}({\bf x},{\bf x}')$ based on the recently established foundation for the $\Delta SCF$ theory, in which…
Semi-Empirical Tight Binding (TB) is known to be a scalable and accurate atomistic representation for electron transport for realistically extended nano-scaled semiconductor devices that might contain millions of atoms. In this paper an…
In this contribution we start by proving and generalizing a conjecture that has been established few decades ago, relating the value of the integral of the detachment/attachment density in two pictures - one accounting for…
The projection-based quantum embedding method is applied to electronically excited states of valence, Rydberg, and charge-transfer character, valence- and core-ionized states, as well as bound and temporary radical anions. We embed…
Effective utilization of flexible loads for grid services, while satisfying end-user preferences and constraints, requires an accurate estimation of the aggregated predictive flexibility offered by the electrical loads. Virtual battery (VB)…
While electric vehicles (EVs) often exhibit substantial flexibility, harnessing this flexibility requires precise characterization of its timing and magnitude. This paper introduces the reduction potential matrix, a novel approach to EV…
A general theory of electric charge is proposed. It is based on two phenomenologies. Electric charge mutation and conservation law. Three charges $\{ +, - ,0\}$ transformations physics succeeds. Quantum field theory underlies corresponding…
Exact diagonalisations of the extended Hubbard model are performed. In the insulating regime it is shown that the nearest neighbour copper-oxygen repulsion, $V$, leads to Frenkel excitons in the charge transfer gap at values of $V$ of the…