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）被广泛用于计算物质的电子性质，具有多种应用。交换关联（XC）泛函的近似是Kohn-Sham DFT方法的关键，也是大多数DFT计算的基础。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不明确，但研究人员已发现了该精确泛函的解析性质。此外，这些精确条件在设计DFA时被采用。我们提出了XCVerifier，这是首个用于验证DFA实现是否满足DFT精确条件的方法。XCVerifier在流行的Libxc库中的五个DFA以及近期工作中提出的七个精确条件上进行了评估。XCVerifier能够验证或发现大多数DFA/条件对中的违规情况，证明了使用形式化方法验证DFA实现的可行性。