Related papers: Comprehensive scheme for identifying defects in so…
Quantum states and measurements exhibit wave-like --- continuous, or particle-like --- discrete, character. Hybrid discrete-continuous photonic systems are key to investigating fundamental quantum phenomena, generating superpositions of…
Materials engineering using atomistic modeling is an essential tool for the development of qubits and quantum sensors. Traditional density-functional theory (DFT) does however not adequately capture the complete physics involved, including…
Density Functional Resonance Theory (DFRT) is a complex-scaled version of ground-state Density Functional Theory (DFT) that allows one to calculate the resonance energies and lifetimes of metastable anions. In this formalism, the exact…
Embedded density functional theory (e-DFT) is used to describe the electronic structure of strongly interacting molecular subsystems. We present a general implementation of the Exact Embedding (EE) method [J. Chem. Phys. 133, 084103 (2010)]…
Density functional theory (DFT) provides a theoretical framework for efficient and fairly accurate calculations of the electronic structure of molecules and crystals. The main features of density functional theory are described and DFT…
Realization of integrated photonic circuits on a single chip requires controlled manipulation and integration of solid-state quantum emitters with nanophotonic components. Previous works focused on emitters embedded in a three-dimensional…
Density fitting is used throughout quantum chemistry to simplify the electron-electron interaction energy (EE). A fundamental property of quantum chemistry, and DFT in particular, is that a variational principle connects the EE to a…
We examine the consequences of the effective field theory (EFT) of dark matter-nucleon scattering for current and proposed direct detection experiments. Exclusion limits on EFT coupling constants computed using the optimum interval method…
Coherent quantum emitters are a central resource for advanced quantum technologies. Hexagonal boron nitride (hBN) hosts a range of quantum emitters that can be engineered using techniques such as high-temperature annealing, optical doping,…
We have computed the spectrum emitted spontaneously by a quantum dot coupled to an arbitrarily detuned single mode cavity, taking into account pure dephasing processes. We show that if the emitter is incoherent, the cavity can efficiently…
In order to obtain a reasonably accurate and easily implemented approach to many-electron calculations, we will develop a new Density Functional Theory (DFT). Specifically, we derive an approximation to electron density, the first term of…
Single photon emitters in hexagonal boron nitride are based on fluorescent point-like defects. These defects typically have exceptional photophysical properties and therefore been the focus of extensive research due to their potential to…
Scalable quantum photonic systems require efficient single photon sources coupled to integrated photonic devices. Solid-state quantum emitters can generate single photons with high efficiency, while silicon photonic circuits can manipulate…
The Discrete Fourier Transform (DFT) is central to the analysis of uniformly sampled signals, yet many practical applications involve non-uniform sampling, requiring the Non-Uniform Discrete Fourier Transform (NUDFT). While quantum…
The nuclear-electronic orbital (NEO) method is a well-established approach for treating nuclei quantum mechanically in molecular systems beyond the usual Born-Oppenheimer approximation. In this work, we present a strategy to implement the…
Despite the recognition of two-dimensional (2D) systems as emerging and scalable host materials of single photon emitters or spin qubits, uncontrolled and undetermined chemical nature of these quantum defects has been a roadblock to further…
Exchange interactions are a manifestation of the quantum mechanical nature of the electrons and play a key role in predicting the properties of materials from first principles. In density functional theory (DFT), a widely used approximation…
Quantum mechanical methods based on the density functional theory (DFT) offer a realistic possibility of first-principles design of organic donor-acceptor systems and engineered band-gap materials. This promise is contingent upon the…
Density functional theory (DFT) is an exact alternative formulation of quantum mechanics, in which it is possible to calculate the total energy, the spin and the charge density of many-electron systems in the ground state. In practice, it…
Scanning transmission electron microscopy (STEM) has a broad range of applications in materials characterization, including real-space imaging, spectroscopy, and diffraction, at length scales from the micron to sub-{\AA}ngstr\"om. The…