绕过密度泛函理论中的能量泛函：根据条件概率密度直接计算电子能量
Bypassing the energy functional in density functional theory: Direct calculation of electronic energies from conditional probability densities
摘要：
密度泛函计算可能会因为缺乏精确的交换相关近似而失败。相反，能量可以从条件概率的密度泛函计算（CP-DFT）序列中提取。简单的CP近似在所有温度下对双电子离子、氢二聚体和均匀气体产生有用的精确结果。CP-DFT对于一个电子没有自相互作用误差，并且正确地解离H2，这两个主要挑战。对于热稠密物质，经典CP-DFT计算可以克服Kohn-Sham DFT的收敛问题。
英文摘要：
Density functional calculations can fail for want of an accurate exchange-correlation approximation. The energy can instead be extracted from a sequence of density functional calculations of conditional probabilities (CP-DFT). Simple CP approximations yield usefully accurate results for two-electron ions, the hydrogen dimer, and the uniform gas at all temperatures. CP-DFT has no self-interaction error for one electron, and correctly dissociates H2, both major challenges. For warm dense matter, classical CP-DFT calculations can overcome the convergence problems of Kohn-Sham DFT.
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