Related papers: Reproducibility of density functional approximatio…

Density functional theory (DFT) offers a desirable balance between quantitative accuracy and computational efficiency in practical many-electron calculations. Its central component, the exchange-correlation energy functional, has been…

In recent years, the research community has raised serious questions about the reproducibility of scientific work. In particular, since many studies include some kind of computing work, reproducibility is also a technological challenge, not…

Density functional theory is a successful branch of numerical simulations of quantum systems. While the foundations are rigorously defined, the universal functional must be approximated resulting in a `semi'-ab initio approach. The search…

Density Functional Theory has long struggled to obtain the exact exchange-correlational (XC) functional. Numerous approximations have been designed with the hope of achieving chemical accuracy. However, designing a functional involves…

Density functional theory (DFT) is an incredible success story. The low computational cost, combined with useful (but not yet chemical) accuracy, has made DFT a standard technique in most branches of chemistry and materials science.…

We decompose the energy error of any variational DFT calculation into a contribution due to the approximate functional and that due to the approximate density. Typically, the functional error dominates, but in many interesting situations,…

Bayes classifiers for functional data pose a challenge. This is because probability density functions do not exist for functional data. As a consequence, the classical Bayes classifier using density quotients needs to be modified. We…

Density functional simulations of condensed phase water are typically inaccurate, due to the inaccuracies of approximate functionals. A recent breakthrough showed that the SCAN approximation can yield chemical accuracy for pure water in all…

Various fields of science face a reproducibility crisis. For quantum software engineering as an emerging field, it is therefore imminent to focus on proper reproducibility engineering from the start. Yet the provision of reproduction…

How many times have you tried to re-implement a past CAV tool paper, and failed? Reliably reproducing published scientific discoveries has been acknowledged as a barrier to scientific progress for some time but there remains only a small…

Density Functional Theory calculations traditionally suffer from an inherent cubic scaling with respect to the size of the system, making big calculations extremely expensive. This cubic scaling can be avoided by the use of so-called linear…

An essential part of research and scientific communication is researchers' ability to reproduce the results of others. While there have been increasing standards for authors to make data and code available, many of these files are hard to…

Density Functional Theory (DFT) is widely used for first-principles simulations in chemistry and materials science, but its computational cost remains a key limitation for large systems. Motivated by recent advances in ML-based…

The High Energy Phyiscs community has developed and needs to maintain many tens of millions of lines of code and to integrate effectively the work of thousands of developers across large collaborations. Software needs to be built,…

We recently introduced an efficient methodology to perform density-corrected Hartree-Fock density functional theory (DC(HF)-DFT) calculations and an extension to it we called "corrected" HF DFT (C(HF)-DFT). In this work, we take a further…

We review the role of self-consistency in density functional theory. We apply a recent analysis to both Kohn-Sham and orbital-free DFT, as well as to Partition-DFT, which generalizes all aspects of standard DFT. In each case, the analysis…

Faithful representations of atomic environments and general models for regression can be harnessed to learn electron densities that are close to the ground state. One of the applications of data-derived electron densities is to orbital-free…

Dijkstra observed that verifying correctness of a program is difficult and conjectured that derivation of a program hand-in-hand with its proof of correctness was the answer. We illustrate this goal-oriented approach by applying it to the…

Context: Mining software repositories is a popular means to gain insights into a software project's evolution, monitor project health, support decisions and derive best practices. Tools supporting the mining process are commonly applied by…

Binary Function Similarity (BFS), the problem of determining whether two binary functions originate from the same source code, has been extensively studied in recent research across security, software engineering, and machine learning…