Related papers: Quasiparticle level alignment for photocatalytic i…
We present a computational approach for electronically correlated metallic surfaces and interfaces, which combines Density Functional and Dynamical Mean Field Theory using a multi-orbital perturbative solver for the many-body problem. Our…
Quasiparticle excitation energies and optical properties of TiO$_{2}$ in the rutile and anatase structures are calculated using many-body perturbation theory methods. Calculations are performed for a frozen crystal lattice; electron-phonon…
Strong light-matter coupling enables hybrid states in which photonic and electronic degrees of freedom become correlated even in the ground state. While many-body effects in long-range dispersion interactions are known to reshape electronic…
High-quality flat optical elements require efficient light deflection to large angles and over a wide wavelength spectrum. Although phase gradient metasurfaces achieve this by continuously adding phase shifts in the range of 0 to 2{\pi} to…
We consider quantum light-matter interfaces comprised of multiple layers of two-dimensional atomic arrays, whose lattice spacings exceed the wavelength of light. While the coupling of light to a single layer of such a ``superwavelength"…
We propose a new scalable platform for quantum computing (QC) -- an array of optically trapped symmetric-top molecules (STMs) of the alkaline earth monomethoxide (MOCH$_3$) family. Individual STMs form qubits, and the system is readily…
The computational study of DNA and its interaction with ligands is a highly relevant area of research, with significant consequences for developing new therapeutic strategies. However, the computational description of such large and complex…
Quasiparticle interference (QPI) imaging is a powerful tool for probing electronic structures in quantum materials, but extracting the single-scatterer QPI pattern (i.e., the kernel) from a multi-scatterer image remains a fundamentally…
Understanding strongly correlated systems is essential for advancing quantum chemistry and materials science, yet conventional methods like Density Functional Theory (DFT) often fail to capture their complex electronic behavior. To address…
Histopathological imaging is vital for cancer research and clinical practice, with multiplexed Immunofluorescence (MxIF) and Hematoxylin and Eosin (H&E) providing complementary insights. However, aligning different stains at the cell level…
A diffuse interface (phase field) model for an electrochemical system is developed. We describe the minimal set of components needed to model an electrochemical interface and present a variational derivation of the governing equations. With…
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…
Emerging technologies that employ quantum physics offer fundamental enhancements in information processing tasks, including sensing, communications, and computing. Here, we introduce the quantum phased array, which generalizes the operating…
Using the quasiparticle self-consistent GW (QSGW) and local-density (LD) approximations, we calculate the q-dependent static dielectric function, and derive an effective 2D dielectric function corresponding to screening of point charges. In…
Metasurfaces based on resonant nanophotonic structures have enabled novel types of flat-optics devices often outperforming the capabilities of bulk components, yet these advances remain largely unexplored for quantum applications. We show…
We provide a tight-binding model parametrization for black phosphorus (BP) with an arbitrary number of layers. The model is derived from partially self-consistent $GW_0$ approach, where the screened Coulomb interaction $W_0$ is calculated…
In crystalline solids, the electronic polarization follows the \emph{generalized Neumann's principle}, under which all crystallographic point groups can, in principle, support ferroelectric polarization. However, in high-symmetry…
The electronic structure evolutions of few-layer black phosphorus (BP) under pressure shows a wealth of phenomena, such as the nonmonotonic change of direct gap at the {\Gamma} point, the layer-number dependence, and the distinct responses…
We describe a mathematical model for heterojunctions in semiconductors which can be used, e.g., for modeling higher efficiency solar cells. The continuum model involves well-known drift-diffusion equations posed away from the interface.…
Calculating the quasiparticle (QP) band structure of two-dimensional (2D) materials within the GW self-energy approximation has proven to be a rather demanding computational task. The main reason is the strong $\mathbf{q}$-dependence of the…