Related papers: Reproducibility of density functional approximatio…
We describe techniques for synthesis and verification of recursive functional programs over unbounded domains. Our techniques build on top of an algorithm for satisfiability modulo recursive functions, a framework for deductive synthesis,…
Execution-based evaluation of LLM-generated code implicitly treats successful execution as a proxy for correctness. In scientific simulation, this proxy is insufficient: a generated input file can run, mesh, and converge while encoding…
It is shown that the DFT exchange and correlation functionals satisfy an expression that couples exchange and correlation functionals and functional derivatives evaluated at three different densities and for two particle numbers. This…
We propose a density functional to find the ground state energy and density of interacting particles, where both the density and the pair density can adjust in the presence of an inhomogeneous potential. As a proof of principle we formulate…
The central quantity of density functional theory is the so-called exchange-correlation functional. This quantity encompasses all non-trivial many-body effects of the ground-state and has to be approximated in any practical application of…
Binary Function Similarity Detection (BFSD) is a foundational technique in software security, underpinning a wide range of applications including vulnerability detection, malware analysis. Recent advances in AI-based BFSD tools have led to…
Recent work showed that compiling functional programs to use dense, serialized memory representations for recursive algebraic datatypes can yield significant constant-factor speedups for sequential programs. But serializing data in a…
Approximate functionals used in practical density functional theory (DFT) deviate from the piecewise linear behavior of the exact functional for fractional charges. This deviation causes excess charge delocalization, which leads to…
Nonlocal kinetic energy density functionals (KEDFs) with density-dependent kernels are currently the most accurate functionals available for orbital-free density functional theory (OF-DFT) calculations. However, despite advances in…
Binary code similarity analysis (BCSA) is widely used for diverse security applications, including plagiarism detection, software license violation detection, and vulnerability discovery. Despite the surging research interest in BCSA, it is…
Open and reproducible research in materials science relies on the availability of data, code, and common metadata standards. Journal research data policies (RDPs) remain a primary mechanism by which publication norms are defined and…
The demand for pseudopotentials constructed for a given exchange-correlation (XC) functional far exceeds the supply, necessitating the use of those commonly available. The number of XC functionals currently available is in the hundreds, if…
A method to approximate continuous multi-dimensional probability density functions (PDFs) using their projections and correlations is described. The method is particularly useful for event classification when estimates of systematic…
Recently, much attention has been focused on the replicability of scientific results, causing scientists, statisticians, and journal editors to examine closely their methodologies and publishing criteria. Experimental particle physicists…
Reproducibility is the ability of recreating identical binaries under pre-defined build environments. Due to the need of quality assurance and the benefit of better detecting attacks against build environments, the practice of reproducible…
The prediction of material properties through electronic-structure simulations based on density-functional theory has become routinely common, thanks, in part, to the steady increase in the number and robustness of available simulation…
Density-potential functional theory (DPFT) is an alternative formulation of orbital-free density functional theory that may be suitable for modeling the electronic structure of large systems. To date, DPFT has been applied mainly to quantum…
In the field of computational science and engineering, workflows often entail the application of various software, for instance, for simulation or pre- and postprocessing. Typically, these components have to be combined in arbitrarily…
Systematic development of accurate density functionals has been a decades-long challenge for scientists. Despite the emerging application of machine learning (ML) in approximating functionals, the resulting ML functionals usually contain…
Motivated by the resurgence of electronic and optical property design in ordered fluoride and oxyfluoride compounds, we present a density functional theory (DFT) study on 19 materials with structures, ranging from simple to complex, and…