Density Functional Theory (DFT) is used extensively in the computation of electronic properties of matter, with various applications. Approximating the exchange-correlation (XC) functional is the key to the Kohn-Sham DFT approach, the basis of most DFT calculations. The choice of this density functional approximation (DFA) depends crucially on the particular system under study, which has resulted in the development of hundreds of DFAs. Though the exact density functional is not known, researchers have discovered analytical properties of this exact functional. Furthermore, these exact conditions are used when designing DFAs. We present XCVerifier, the first approach for verifying whether a DFA implementation satisfies the DFT exact conditions. XCVerifier was evaluated on five DFAs from the popular Libxc library and seven exact conditions from recent work. XCVerifier was able to verify or find violations for a majority of the DFA/condition pairs, demonstrating the feasibility of using formal methods to verify DFA implementations.

翻译：密度泛函理论（DFT）被广泛应用于物质电子性质的计算，具有多种应用场景。在Kohn-Sham DFT方法（大多数DFT计算的基础）中，交换关联（XC）泛函的近似是核心关键。密度泛函近似（DFA）的选择主要取决于所研究的特定体系，这导致了数百种DFA的发展。虽然精确的密度泛函尚未被完全掌握，但研究人员已发现该精确泛函的若干解析性质。此外，这些精确条件在DFA设计过程中被广泛采用。本文提出了XCVerifier——首个用于验证DFA实现是否满足DFT精确条件的方法。我们在广受欢迎的Libxc库中选取了五种DFA，结合近期研究中的七个精确条件对XCVerifier进行评估。XCVerifier成功验证或发现了大多数DFA/条件组合的符合或违反情况，证明了使用形式化方法验证DFA实现的可行性。