论文标题
密度功能理论中的七个有用的问题
Seven Useful Questions in Density Functional Theory
论文作者
论文摘要
我们探索了密度功能理论中各种未解决的问题，数学家可能会被证明有用。我们给出了不同问题的背景和背景，以及为什么要解决这些问题的进步将有助于使用密度功能理论进行计算的人。涵盖的受试者包括在Hartree-fock计算中的动能的大小，绝热连接曲线的形状，使用约束搜索，具有输入密度，状态的密度，能量的半经典膨胀，Lieb-Oxford界限的紧密度以及我们如何决定近似密度的准确性。
We explore a variety of unsolved problems in density functional theory, where mathematicians might prove useful. We give the background and context of the different problems, and why progress toward resolving them would help those doing computations using density functional theory. Subjects covered include the magnitude of the kinetic energy in Hartree-Fock calculations, the shape of adiabatic connection curves, using the constrained search with input densities, densities of states, the semiclassical expansion of energies, the tightness of Lieb-Oxford bounds, and how we decide the accuracy of an approximate density.
