论文标题
绕过密度功能理论中的能量功能：从条件概率密度直接计算电子能
Bypassing the energy functional in density functional theory: Direct calculation of electronic energies from conditional probability densities
论文作者
论文摘要
由于缺乏准确的交换相关近似，密度功能计算可能会失败。可以从条件概率（CP-DFT）的一系列密度功能计算中提取能量。在所有温度下，简单的CP近似值可为两电子离子，氢二聚体和均匀气体产生有效的准确结果。 CP-DFT对于一个电子没有自我交流误差，并且正确解离H2，这两个主要挑战。对于温暖的密集物质，经典的CP-DFT计算可以克服Kohn-Sham DFT的收敛问题。
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.
