Related papers: Reproducibility of density functional approximatio…
Refactoring is the de-facto practice to optimize software health. While several studies propose refactoring strategies to optimize software design through applying design patterns and removing design defects, little is known about how…
Failure is inevitable in scientific computing. As scientific applications and facilities increase their scales over the last decades, finding the root cause of a failure can be very complex or at times nearly impossible. Different…
In the present work, we introduce a Self-Consistent Density-Functional Embedding technique, which leaves the realm of standard energy-functional approaches in Density Functional Theory and targets directly the density-to-potential mapping…
Large language models (LLMs) frequently hallucinate, limiting their reliability in knowledge-intensive applications. Retrieval-augmented generation (RAG) and conformal factuality have emerged as potential ways to address this limitation.…
Scientific processes rely on software as an important tool for data acquisition, analysis, and discovery. Over the years sustainable software development practices have made progress in being considered as an integral component of research.…
Being able to duplicate published research results is an important process of conducting research whether to build upon these findings or to compare with them. This process is called "replicability" when using the original authors'…
This is the second and the final part of the review on density functional theory (DFT), referred to as DFT-II. In the first review, DFT-I, we have discussed wavefunction-based methods, their complexity, and the basic of density functional…
Reproducibility and comparability of empirical results are at the core tenet of the scientific method in any scientific field. To ease reproducibility of empirical studies, several benchmarks in software engineering research, such as…
Reproducible builds are a set of software development practices that establish an independently verifiable path from source code to binary artifacts, helping to detect and mitigate certain classes of supply chain attacks. Although quantum…
Modern density functional approximations achieve moderate accuracy at low computational cost for many electronic structure calculations. Some background is given relating the gradient expansion of density functional theory to the WKB…
Functional data that are nonnegative and have a constrained integral can be considered as samples of one-dimensional density functions. Such data are ubiquitous. Due to the inherent constraints, densities do not live in a vector space and,…
Density functional theory (DFT), the most widely adopted method in modern computational chemistry, fails to describe accurately the electronic structure of strongly correlated systems. Here we show that DFT can be formally and practically…
Ground-state Kohn-Sham density functional theory provides, in principle, the exact ground-state energy and electronic spin-densities of real interacting electrons in a static external potential. In practice, the exact density functional for…
The accuracy of density-functional theory (DFT) is determined by the quality of the approximate functionals, such as exchange-correlation in electronic DFT and the excess functional in the classical DFT formalism of fluids. The exact…
Density Functional Theory (DFT) calculations are being routinely used to identify new material candidates that approach activity near fundamental limits imposed by thermodynamics or scaling relations. DFT calculations have finite…
Kohn-Sham density functional theory is the base of modern computational approaches to electronic structures. Their accuracy vitally relies on the exchange-correlation energy functional, which encapsulates electron-electron interaction…
Density functional theory has become the workhorse of quantum physics, chemistry, and materials science. Within these fields, a broad range of applications needs to be covered. These applications range from solids to molecular systems, from…
Density functional theory is one of the most efficient and widely used computational methods of quantum mechanics, especially in fields such as solid state physics and quantum chemistry. From the theoretical perspecive, its central object…
Refactorings must not alter the program's functionality. However, not all refactorings fulfill this requirement. Hence, one must explicitly check that a refactoring does not alter the functionality. Since one rarely has a formal…
In many applications, we collect independent samples from interconnected populations. These population distributions share some latent structure, so it is advantageous to jointly analyze the samples. One effective way to connect the…