Virial inversion and density functionals
Virial inversion and density functionals
复制标题
维里反演和密度泛函
DOI：
10.1016/j.jfa.2022.109731
复制
发表时间：
2019
影响因子：
1.7
通讯作者：
D. Tsagkarogiannis
中科院分区：
文献类型：
--
作者：
S. Jansen;T. Kuna;D. Tsagkarogiannis
我们证明了无限维空间中幂级数形式的泛函的一个新的反演定理。这为证明非齐次系统密度泛函的收敛性提供了一个严格的框架，并应用于经典密度泛函理论、液晶、各种形状的分子或其他内部自由度。关键的技术工具是通过不动点方程和树的组合恒等式来表示逆，这使我们能够在Banach反演失败的情况下获得收敛估计。
We prove a novel inversion theorem for functionals given as power series in infinite-dimensional spaces. This provides a rigorous framework to prove convergence of density functionals for inhomogeneous systems with applications in classical density function theory, liquid crystals, molecules with various shapes or other internal degrees of freedom. The key technical tool is the representation of the inverse via a fixed point equation and a combinatorial identity for trees, which allows us to obtain convergence estimates in situations where Banach inversion fails.
GIBBS 点过程的集群扩展
影响因子：
1.2
作者：
Sabine Jansen
通讯作者：
Sabine Jansen