Related papers: Variational projector augmented-wave method: theor…
Partial-wave analyses (PWA) are an essential tool for studying resonance structures in decays with hadronic multi-body final states. For several years, more model-independent approaches to such analyses have been used for various decay…
We used our previously implemented GW approximation (GWA) based on the all-electron full-potential projector augmented wave (PAW) method to study the optical properties of small, medium and large-band-gap semiconductors: Si, GaAs, AlAs,…
Semi-analytical methods, such as rigorous coupled wave analysis, have been pivotal for numerical analysis of photonic structures. In comparison to other methods, they offer much faster computation, especially for structures with constant…
Solving the electronic structure problem on a universal-gate quantum computer within the variational quantum eigensolver (VQE) methodology requires constraining the search procedure to a subspace defined by relevant physical symmetries.…
The Kohn-Sham orbital kinetic energy density $\tau_\sigma(\vec{r}) = \sum_{i} w_{i\sigma} \big|\nabla \psi_{i\sigma}(\vec{r}) \big|^2$ is one fundamental quantity for constructing meta-generalized gradient approximations (meta-GGA) for use…
The periodic standing wave (PSW) method for the binary inspiral of black holes and neutron stars computes exact numerical solutions for periodic standing wave spacetimes and then extracts approximate solutions of the physical problem, with…
We discuss a variational calculation for nuclear shell-model calculations and propose a new procedure for the energy-variance extrapolation (EVE) method using a sequence of the approximated wave functions obtained by the variational…
Beamforming in plane-wave imaging (PWI) is an essential step in creating images with optimal quality. Adaptive methods estimate the apodization weights from echo traces acquired by several transducer elements. Herein, we formulate…
We introduce a general, variational scheme applied to Kohn-Sham density functional theory that allows for partitioning of the ground-state density matrix into distinct spectral domains, each of which spanned by an independent diagonal…
We provide accurate projected augmented wave (PAW) datasets for rare-earth (RE) elements with some suggested Hubbard U values allowing efficient plane-wave calculations. Solid state tests of generated datasets were performed on rare-earth…
Strongly correlated materials are a natural target for fault-tolerant quantum computers, but they require tools beyond those developed for molecules. Electronic wavefunctions vary rapidly near nuclei yet remain delocalized across many unit…
Weak-value amplification (WVA) is a post-selection-based technique that amplifies weak physical signals by preparing nearly orthogonal pre- and post-selected quantum states. It is intrinsically limited by various kinds of technical noise,…
In order to increase the accuracy of the linearized augmented plane wave method (LAPW) we present a new approach where the plane wave basis function is augmented by two different atomic radial components constructed at two different…
Weak value amplification (WVA) is a metrological protocol that amplifies ultra-small physical effects. However, the amplified outcomes necessarily occur with highly suppressed probabilities, leading to the extensive debate on whether the…
We consider the problem of parallelizing electronic structure computations in plane-wave Density Functional Theory. Because of the limited scalability of Fourier transforms, parallelism has to be found at the eigensolver level. We show how…
We present a new full-potential method to solve the one-body problem, for example, in the local density approximation. The method uses the augmented plane waves (APWs) and the generalized muffin-tin orbitals (MTOs) together as basis sets to…
Photoacoustic imaging (PAI) suffers from inherent limitations that can degrade the quality of reconstructed results, such as noise, artifacts and incomplete data acquisition caused by sparse sampling or partial array detection. In this…
Existing approaches to image reconstruction in photoacoustic computed tomography (PACT) with acoustically heterogeneous media are limited to weakly varying media, are computationally burdensome, and/or cannot effectively mitigate the…
We present a method for the first-principles calculation of nuclear magnetic resonance (NMR) J-coupling in extended systems using state-of-the-art ultrasoft pseudopotentials and including scalar-relativistic effects. The use of ultrasoft…
By choosing more orthogonality between pre-selection and post-selection states, one can significantly improve the sensitivity in the general optical quantum metrology based on the weak-value amplification (WVA) approach. However, increasing…