Related papers: Exchange between deep donors in semiconductors: a …
We derive a generalized gradient approximation to the exchange energy to be used in density functional theory calculations of two-dimensional systems. This class of approximations has a long and successful history, but it has not yet been…
The effect of the exchange interaction on the vibrational properties and on the electron-phonon coupling were investigated in several recent works. In most of the case, exchange tends to enhance the electron-phonon interaction, although the…
Quantum gates between spin qubits can be implemented leveraging the natural Heisenberg exchange interaction between two electrons in contact with each other. This interaction is controllable by electrically tailoring the overlap between…
We present a detailed derivation of the continuity, Euler, and energy balance equations from many particle Schrodinger equation. Interparticle interaction is explicitly considered as the Coulomb interaction. We show the QHD equations in a…
A recently developed quasi two-dimensional exact-exchange formalism within the framework of Density Functional Theory has been applied to a strongly inhomogeneous interacting electron gas, and the results were compared with state-of-the-art…
Phosphorus donor spins in silicon offer a number of promising characteristics for the implementation of robust qubits. Amongst various concepts for scale-up, the shared-control concept takes advantage of 3D scanning tunnelling microscope…
Exchange interaction strongly influences the long-range behaviour of localised electron orbitals and quantum tunneling amplitudes. It violates the oscillation theorem (creates extra nodes) and produces a power-law decay instead of the usual…
With the rapid development of artificial intelligence and autonomous driving technology, the demand for semiconductors is projected to rise substantially. However, the massive expansion of semiconductor manufacturing and the development of…
Heavy ion double charge exchange reactions are described by sequential meson-exchange, corresponding to a double single charge exchange (DSCE) reaction mechanism. The theoretical formulation is discussed. The fully quantum mechanical…
We present a unified approach for calculating the properties of shallow donors inside or outside heterostructure quantum wells. The method allows us to obtain not only the binding energies of all localized states of any symmetry, but also…
We analyze the density functional theory (DFT) description of weak interactions by employing diffusion and reptation quantum Monte Carlo (QMC) calculations, for a set of benzene-molecule complexes. While the binding energies depend…
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…
This work builds a bridge between density functional theory (DFT) and model interpretations of Anderson's superexchange theory by constructing a $f$-$d$-$p$ model with DFT Wannier functions to enable a direct quantum many-body solution…
Recent experiments on semiconductor quantum dots have demonstrated the ability to utilize a large quantum dot to mediate superexchange interactions and generate entanglement between distant spins. This opens up a possible mechanism for…
The design of better exchange-correlation functionals for Density Functional Theory (DFT) is a central challenge of modern electronic structure theory. However, current developments are limited by the mathematical form of the functional,…
Two-electron states bound to donors in silicon are important for both two qubit gates and spin readout. We present a full configuration interaction technique in the atomistic tight-binding basis to capture multi-electron exchange and…
Many-electron wavepacket dynamics based on time-dependent configuration interaction (TDCI) is a numerically rigorous approach to quantitatively model electron-transfer across molecular junctions. TDCI simulations of cyanobenzene…
The exchange energy, i.e. the splitting $\Delta E$ between gerade and ungerade states in the hydrogen molecule has proven very difficult in numerical calculation at large internuclear distances $R$, while known results are sparse and highly…
Adiabatic shuttling of single impurity bound electrons to gate induced surface states in semiconductors has attracted much attention in recent times, mostly in the context of solid-state quantum computer architecture. A recent transport…
Exchange hole is the principle constituent in density functional theory, which can be used to accurately design exchange energy functional and range separated hybrid functionals coupled with some appropriate correlation. Recently, density…