Related papers: Comprehensive scheme for identifying defects in so…
We present a differentiation framework for plane-wave density-functional theory (DFT) that combines the strengths of forward-mode algorithmic differentiation (AD) and density-functional perturbation theory (DFPT). In the resulting AD-DFPT…
The ability to entangle distant quantum nodes is essential for the construction of quantum networks and for quantum information processing. For solid-state quantum emitters used as qubits, it can be achieved by photon interference. When the…
Electronic density of states (DOS) is a key factor in condensed matter physics and material science that determines the properties of metals. First-principles density-functional theory (DFT) calculations have typically been used to obtain…
Solid state quantum emitters are a mainstay of quantum nanophotonics as integrated single photon sources (SPS) and optical nanoprobes. Integrating such emitters with active nanophotonic elements is desirable in order to attain efficient…
Over this past decade, we combined the idea of stochastic resolution of identity with a variety of electronic structure methods. In our stochastic Kohn-Sham DFT method, the density is an average over multiple stochastic samples, with…
Most realistic calculations of moderately correlated materials begin with a ground-state density functional theory (DFT) calculation. While Kohn-Sham DFT is used in about 40,000 scientific papers each year, the fundamental underpinnings are…
Measurement-based quantum computing offers a promising route towards scalable, universal photonic quantum computation. This approach relies on the deterministic and efficient generation of photonic graph states in which many photons are…
Future quantum technology relies crucially on building quantum networks with high fidelity. To achieve this challenging goal, it is of utmost importance to connect single quantum systems in a way such that their emitted single-photons…
The accurate theoretical description of materials with strongly correlated electrons is a formidable challenge in condensed matter physics and computational chemistry. Dynamical Mean Field Theory (DMFT) is a successful approach that…
Quantum emitters in solid-state crystals have recently attracted a lot of attention due to their simple applicability in optical quantum technologies. The polarization of single photons generated by quantum emitters is one of the key…
Density functional theory (DFT) and thermal DFT (thDFT) calculations were used to evaluate the energy band structure, bandgap, and the total energy of various graphene quantum dots (GQDs). The DFT calculations were performed using local…
The optical properties of defects in solids produce rich physics, from gemstone coloration to single-photon emission for quantum networks. Essential to describing optical transitions is electron-phonon coupling, which can be predicted from…
Density Functional Theory (DFT) calculations of electrode material properties in high energy density storage devices like lithium batteries have been standard practice for decades. In contrast, DFT modelling of explicit interfaces in…
Electronic susceptibilities are a very popular tool to study electronic and magnetic properties of materials, both in experiment and theory. Unfortunately, the numerical evaluation of even the bare susceptibility, which depends on the…
Quantum computers (QC) could harbor the potential to significantly advance materials simulations, particularly at the atomistic scale involving strongly correlated fermionic systems where an accurate description of quantum many-body effects…
The accurate prediction of electronic and optical properties in chalcopyrite semiconductors has been a persistent challenge for density functional theory (DFT) based approaches. Addressing this issue, we demonstrate that very accurate…
Solid-state quantum emitters, such as quantum dots, color centers, rare-earth dopants, and organic molecules, offer qubit systems that integrate well with chip-scale photonic and electronic devices. To fully harness their potential for…
The advent of the Hohenberg-Kohn theorem in 1964, its extension to finite-T, Kohn-Sham theory, and relativistic extensions provide the well-established formalism of density-functional theory (DFT). This theory enables the calculation of all…
Kohn-Sham (KS) density functional theory (DFT) is a very efficient method for calculating various properties of solids as, for instance, the total energy, the electron density, or the electronic band structure. The KS-DFT method leads to…
Quantum emitters in hexagonal boron nitride (hBN) have emerged as a promising solid-state platform for quantum technology applications. However, a persistent challenge in the field is the unclear origin of many observed emission lines,…