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Electron and nuclear spins of donor ensembles in isotopically pure silicon experience a vacuum-like environment, giving them extraordinary coherence. However, in contrast to a real vacuum, electrons in silicon occupy quantum superpositions…
An accurate description of spatial variations in the energy levels of patterned semiconductor substrates on the micron and sub-micron scale as a function of local doping is an important technological challenge for the microelectronics…
Substitutional donor atoms in silicon are promising qubits for quantum computation with extremely long relaxation and dephasing times demonstrated. One of the critical challenges of scaling these systems is determining inter-donor distances…
We measure a large valley-orbit splitting for shallow isolated phosphorus donors in a silicon gated nanowire. This splitting is close to the bulk value and well above previous reports in silicon nanostructures. It was determined using a…
We develop an empirical potential for silicon which represents a considerable improvement over existing models in describing local bonding for bulk defects and disordered phases. The model consists of two- and three-body interactions with…
Highly accurate experimental structure factors of silicon are available in the literature, and these provide the ideal test for any \emph{ab initio} method for the construction of the all-electron charge density. In a recent paper [J. R.…
The precise positioning of dopant atoms within bulk crystal lattices could enable novel applications in areas including solid-state sensing and quantum computation. Established scanning probe techniques are capable tools for the…
We characterize the single-electron energies and the wavefunction structure of arrays with two, three, and four phosphorus atoms in silicon by implementing atomistic tight-binding calculations and analyzing wavefunction overlaps to identify…
Density functional theory (DFT) embedding provides a formally exact framework for interfacing correlated wave-function theory (WFT) methods with lower-level descriptions of electronic structure. Here, we report techniques to improve the…
A one-electron Schroedinger equation based on special one-electron potentials for atoms is shown to exist that produces orbitals for an arbitrary molecule that are sufficiently accurate to be used without modification to construct single-…
We simulate dopant profiles for phosphorus implantation into silicon using a new model for electronic stopping power. In this model, the electronic stopping power is factorized into a globally averaged effective charge Z1*, and a local…
Silicon can be heavily doped with phosphorus in a single atomic layer (a $\delta$ layer), significantly altering the electronic structure of the conduction bands within the material. Recent progress has also made it possible to further dope…
In this work, the phase function method (PFM) is employed for the first time to explicitly construct scattering wavefunctions for the $\alpha\alpha$ system using a single-term Morse potential. Unlike earlier PFM-based studies that primarily…
The s manifold energy levels for phosphorus donors in silicon are important input parameters for the design and modelling of electronic devices on the nanoscale. In this paper we calculate these energy levels from first principles using…
In this paper we examine the effects of varying several experimental parameters in the Kane quantum computer architecture: A-gate voltage, the qubit depth below the silicon oxide barrier, and the back gate depth to explore how these…
We present a transfer function-based method to estimate angular power spectra from filtered maps for cosmic microwave background (CMB) surveys. This is especially relevant for experiments targeting the faint primordial gravitational wave…
Implementation of Effective Core Potentials (ECPs) into the molecular scattering suite UKRmol+ is presented together with a set of calculations for a range of targets relevant for plasma modeling. Continuum description in scattering and…
X-ray photoelectron spectra provide a wealth of information on the electronic structure. The extraction of molecular details requires adequate theoretical methods, which in case of transition metal complexes has to account for effects due…
The well-known spatial integration schemes in molecular electronic structure theory, immune to cusps and point singularities of some kind at atomic positions, use a set of weighting functions to split the integrand into a sum of…
The effective potential of quantized scalar field on fuzzy sphere is evaluated to the two-loop level. We see that one-loop potential behaves like that in the commutative sphere and the Coleman-Weinberg mechanism of the radiatively symmetry…