Seven useful questions in density functional theory
Seven useful questions in density functional theory
复制标题
密度泛函理论中的七个有用问题
DOI：
10.1007/s11005-023-01665-z
复制
发表时间：
2023-04-09
影响因子：
1.2
通讯作者：
Burke, Kieron
中科院分区：
文献类型：
--
作者：
Crisostomo, Steven;Pederson, Ryan;Burke, Kieron
我们在密度泛函理论中探索了各种未解决的问题，数学家可能会在那里被证明是有用的。我们给出了不同问题的背景和背景，以及为什么解决这些问题的进展会对那些使用密度泛函理论进行计算的人有所帮助。所涉及的主题包括Hartree-Fock计算中动能的大小，绝热连接曲线的形状，使用输入密度的约束搜索，态密度，能量的半经典展开，Lieb-Oxford边界的紧密性，以及我们如何确定近似密度的精度。
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.