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Strain is extensively used to controllably tailor the electronic properties of materials. In the context of indirect band-gap semiconductors such as silicon, strain lifts the valley degeneracy of the six conduction band minima, and by…
A new approach for describing the effective electronic states of "atoms in compounds" to study the properties of molecules and condensed matter which are circumscribed by the operators heavily concentrated in atomic cores is proposed. Among…
Silicon quantum computing has the potential to revolutionize technology with capabilities to solve real-life problems that are computationally complex or even intractable for modern computers [1] by offering sufficient high quality qubits…
Large-scale simulations of plastic deformation and phase transformations in alloys require reliable classical interatomic potentials. We construct an embedded-atom method potential for niobium as the first step in alloy potential…
Recent work on atomic-precision dopant incorporation technologies has led to the creation of both boron and aluminum $\delta$-doped layers in silicon with densities above the solid solubility limit. We use density functional theory to…
Phosphorene, a single layer of black phosphorus, is a direct-band gap two-dimensional semiconductor with promising charge and spin transport properties. The electronic band structure of phosphorene is strongly affected by the structural…
In Refs. [1,2] we have shown how a combination of modern linear-scaling DFT, together with a subsequent use of large, effective tight-binding Hamiltonians, allows to compute multifractal wave functions yielding the critical properties of…
The phonon-assisted interband optical absorption spectrum of silicon is calculated at the quasiparticle level entirely from first principles. We make use of the Wannier interpolation formalism to determine the quasiparticle energies, as…
We simulate spectral functions for electron-phonon coupling in a filled band system - far from the asymptotic limit often assumed where the phonon energy is very small compared to the Fermi energy in a parabolic band and the Migdal theorem…
Phosphorus donor impurities in silicon are a promising candidate for solid-state quantum computing due to their exceptionally long coherence times and high fidelities. However, individual addressability of exchange coupled donor qubits with…
For a given many-electron molecule, it is possible to define a corresponding one-electron Schr\"odinger equation, using potentials derived from simple atomic densities, whose solution predicts fairly accurate molecular orbitals for single-…
Wave functions and electron potentials of laterally-confined surface states are determined experimentally by means of photoemission from stepped Au(111) surfaces. Using an iterative formalism borrowed from x-ray diffraction, we retrieve the…
Realizing multiply resonant photonic crystal cavities with large free spectral range is key to achieve integrated devices with highly efficient nonlinear response, such as frequency conversion, four-wave mixing, and parametric oscillation.…
There is growing interest in bismuth-doped silicon (Si:Bi) as an alternative to the well-studied proposals for silicon based quantum information processing (QIP) using phosphorus-doped silicon (Si:P). We focus here on the implications of…
For the family of model soft Coulomb potentials represented by V(r) = -\frac{Z}{(r^q+\beta^q)^{\frac{1}{q}}}, with the parameters Z>0, \beta>0, q \ge 1, it is shown analytically that the potentials and eigenvalues, E_{\nu\ell}, are…
Valence-bond-based wavefunctions, such as the spin-coupled generalized valence bond (SCGVB) ansatz, provide compact and chemically interpretable descriptions of strong correlation. However, their non-orthogonal determinant structure poses a…
We present a general numerical approach to construct local Kohn-Sham potentials from orbital-dependent functionals within the all-electron full-potential linearized augmented-plane-wave (FLAPW) method, in which core and valence electrons…
A semianalytical approach is developed to calculate the effective pair potential of rigid arbitrarily shaped macroions with a nonvanishing particle volume, valid within linear screening theory and the mean-field approximation. The essential…
Electrically addressing spin systems is predicted to be a key component in developing scalable semiconductor-based quantum processing architectures, to enable fast spin qubit manipulation and long-distance entanglement via microwave…
Silicon's inherently indirect bandgap severely limits its radiative efficiency, posing a fundamental challenge to the development of practical silicon-based light sources. While strategies such as nanoscale confinement of electrons and…