相关论文: The Projector Augmented Wave Method: ab-initio mol…

We present an implementation of localized atomic orbital basis sets in the projector augmented wave (PAW) formalism within the density functional theory (DFT). The implementation in the real-space GPAW code provides a complementary basis…

We present a new all-electron, augmented-wave implementation of the GW approximation using eigenfunctions generated by a recent variant of the full-potential LMTO method. The dynamically screened Coulomb interaction W is expanded in a mixed…

We present an implementation of the linear density response function within the projector-augmented wave (PAW) method with applications to the linear optical and dielectric properties of both solids, surfaces, and interfaces. The response…

A new approach to simulating warm and hot dense matter that combines density functional theory based calculations of the electronic structure to classical molecular dynamics simulations with pair interaction potentials is presented. The new…

CP-PAW is a combined electronic structure and ab-initio molecular dynamics code to perform mixed quantum and classical simulations of atomistic condensed phase systems, such as solids, liquids, and molecular systems. As the name suggests,…

Extended Lagrangian Born-Oppenheimer molecular dynamics [Niklasson, Phys. Rev. Lett. 100 123004 (2008)] has been generalized to the propagation of the electronic wavefunctions. The technique allows highly efficient first principles…

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 introduce the concept of Plasmonic Parametric Resonance (PPR) as a novel way to amplify high angular momentum plasmonic modes of nanoparticles by means of a simple uniform optical pump. In analogy with parametric resonance in dynamical…

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…

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…

A fundamental objective of materials modeling is identifying atomic structures that align with experimental observables. Conventional approaches for disordered materials involve sampling from thermodynamic ensembles and hoping for an…

Photoacoustic imaging develops very fast in recent years due to its superior performance in many preclinical and clinical applications. However, it is still in a developing stage, and a lot of experiments have to be performed in a…

We devise a mixing algorithm for full-potential (FP) all-electron calculations in the linearized augmented planewave (LAPW) method. Pulay's direct inversion in the iterative subspace is complemented with the Kerker preconditioner and…

The $GW$ approach of many-body perturbation theory (MBPT) has become a common tool for calculating the electronic structure of materials. However, with increasing number of published results, discrepancies between the values obtained by…

The full-potential linearized augmented-plane wave (FP-LAPW) method is well known to enable most accurate calculations of the electronic structure and magnetic properties of crystals and surfaces. The implementation of atomic forces has…

Spatiotemporal metasurfaces, characterized by dynamic variations in both space and time, enable functionalities unattainable with passive metasurfaces. In this study, we propose a novel concept of parametric metasurfaces capable of…

We develop a new projected wave function approach which is based on projection operators in the form of matrix-product operators (MPOs). Our approach allows to variationally improve the short range entanglement of a given trial wave…

This invited talk will present recent projection mapping technologies for augmented reality. First, fundamental technologies are briefly explained, which have been proposed to overcome the technical limitations of ordinary projectors.…

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…

In this paper, we develop a computational multiscale to solve the parabolic wave approximation with heterogeneous and variable media. Parabolic wave approximation is a technique to approximate the full wave equation. One benefit of the…