Related papers: Evolutionary optimization of PAW data-sets for acc…
The purpose of this text is to give a self-contained description of the basic theory of the projector augmented-wave (PAW) method, as well as most of the details required to make the method work in practice. These two topics are covered in…
We have derived equations for nonadiabatic Ehrenfest molecular dynamics which conserve the total energy in the case of time-dependent discretization for electrons. A discretization is time-dependent in all cases where it or part of it…
We make a gradient correction to a new local density approximation form of positron-electron correlation. Then the positron lifetimes and affinities are probed by using these two approximation forms based on three electronic-structure…
The development of ultra-intense laser-based sources of high energy ions is an important goal, with a variety of potential applications. One of the barriers to achieving this goal is the need to maximize the conversion efficiency from laser…
For the reliable analysis and modelling of astrophysical, laser-produced and fusion plasmas, atomic data are required for a number of parameters, including energy levels, radiative rates and electron impact excitation rates. Such data are…
A major challenge in next-generation industrial applications is to improve numerical analysis by quantifying uncertainties in predictions. In this work we present a formulation of a fully nonlinear and dispersive potential flow water wave…
This paper investigates the influence of the basis set on the GW self-energy correction in the full-potential linearized augmented-plane-wave (LAPW) approach and similar linearized all-electron methods. A systematic improvement is achieved…
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…
In this work, we present Enhanced Representation-Based Sampling (ERBS), a novel enhanced sampling method designed to generate structurally diverse training datasets for machine-learned interatomic potentials. ERBS automatically identifies…
As demand for computational resources reaches unprecedented levels, research is expanding into the use of complex material substrates for computing. In this study, we interface with a model of a hydrodynamic system, under development by a…
We have developed an efficient and reliable methodology for crystal structure prediction, merging ab initio total-energy calculations and a specifically devised evolutionary algorithm. This method allows one to predict the most stable…
Chemical plant design and optimisation have proven challenging due to the complexity of these real-world systems. The resulting complexity translates into high computational costs for these systems' mathematical formulations and simulation…
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…
In recent years, many design automation methods have been developed to routinely create approximate implementations of circuits and programs that show excellent trade-offs between the quality of output and required resources. This paper…
Evolutionary Computation is a branch of computer science with which, traditionally, High Energy Physics has fewer connections. Its methods were investigated in this field, mainly for data analysis tasks. These methods and studies are,…
Evolutionary algorithms (EAs), a large class of general purpose optimization algorithms inspired from the natural phenomena, are widely used in various industrial optimizations and often show excellent performance. This paper presents an…
Evolutionary computation offers a variety of tools to solve complex real-world optimization problems. However, research often focuses on smaller, simplified problems and optimization algorithms that sometimes miss expectations in real-world…
Quantum computers promise to revolutionise electronic simulations by overcoming the exponential scaling of many-electron problems. While electronic wave functions can be represented using a product of fermionic unitary operators, shallow…
Acoustic propagation models are widely used in numerous oceanic and other underwater applications. Most conventional models are approximate solutions of the acoustic wave equation, and require accurate environmental knowledge to be…
Radiative transfer calculations are essential for modeling planetary atmospheres. However, standard methods are computationally demanding and impose accuracy-speed trade-offs. High computational costs force numerical simplifications in…