Related papers: An efficient procedure for the development of opti…

The random phase approximation (RPA) is attracting renewed interest as a universal and accurate method for first-principles total energy calculations. The RPA naturally accounts for long-range dispersive forces without compromising accuracy…

Density functional theory with linear combination of atomic orbitals (LCAO) basis sets is useful for studying large atomic systems, especially when it comes to computationally highly demanding time-dependent dynamics. We have implemented…

In this study, the impact of an air bubbler on the properties of plasma-activated water (PAW) was investigated in different configurations. A pencil plasma jet (PPJ) using a dielectric barrier discharge (DBD) was used to prepare PAW. In one…

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…

We present a new, all-electron implementation of the GW approximation and apply it to wurtzite ZnO. Eigenfunctions computed in the local-density approximation (LDA) by the full-potential linearized augmented-plane-wave (LAPW) or the…

In this paper the salient features of the Plane Wave Expansion (PWE) method and the mixed variational technique are combined for the fast eigenvalue computations of arbitrarily complex phononic unit cells. This is done by expanding the…

An efficient basis set for products of all-electron wave functions is proposed, which comprises plane waves defined over the entire unit cell and orbitals confined to small non-overlapping spheres. The size of the set and the basis…

The description of realistic strongly correlated systems has recently advanced through the combination of density functional theory in the local density approximation (LDA) and dynamical mean field theory (DMFT). This LDA+DMFT method is…

We present an approach that combines the local density approximation (LDA) and the dynamical mean-field theory (DMFT) in the framework of the full-potential linear augmented plane waves (FLAPW) method. Wannier-like functions for the…

Collective variable-based enhanced sampling methods are routinely used on systems with metastable states, where high free energy barriers impede proper sampling of the free energy landscapes when using conventional molecular dynamics…

Density functional theory plus $U$ (DFT+$U$) is one of the most efficient first-principles methods to simulate the cold pressure properties of strongly-correlated materials. However, the applicability of DFT+$U$ at ultra-high pressure is…

A novel method based on pulse area analysis(PAA) was presented for acquisition nuclear spectrum by the digitizer. PAA method can be used as a substitute for the traditional method of pulse height analysis (PHA). In the PAA method a…

First principles calculations based on density functional theory are having an incerasing impact on our understanding of molecule-surface interactions. For example, calculations of the multi-dimensional potential energy surface have…

Passive acoustic mapping (PAM) is a key imaging technique for characterizing cavitation activity in therapeutic ultrasound applications. Recent model-based beamforming algorithms offer high reconstruction quality and strong physical…

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,…

A mixed basis all-electron full-potential method, which uses two kinds of augmented waves, the augmented plane waves and the muffin-tin orbitals simultaneously, in addition to the local orbitals, was proposed by Kotani and van Schilfgaarde…

Laser-accelerated protons have a great potential for innovative experiments in radiation biology due to the sub-picosecond pulse duration and high dose rate achievable. However, the broad angular divergence makes them not optimal for…

The present work proposes to use density-functional theory (DFT) to correct for the basis-set error of wave-function theory (WFT). One of the key ideas developed here is to define a range-separation parameter which automatically adapts to a…

In this work, we optimize the 3D trajectory of an unmanned aerial vehicle (UAV)-based portable access point (PAP) that provides wireless services to a set of ground nodes (GNs). Moreover, as per the Peukert effect, we consider pragmatic…

This paper presents a new algorithm, Accelerated Wirtinger Flow (AWF), for ptychographic image reconstruction from phaseless diffraction pattern measurements. AWF is based on combining Nesterov's acceleration approach with Wirtinger…