168 citations · 934 across the 37 of their papers we have counts for
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Approximate normalizations for approximate density functionals
Adam Clay, Kiril Datchev, Wenlan Miao +3
It seems self-evident that a density functional calculation should be normalized to the number of electrons in the system. We present multiple examples where the accuracy of the ap…
Strong Electron Correlation from Partition Density Functional Theory
Yi Shi, Yuming Shi, Adam Wasserman
Standard approximations for the exchange-correlation (XC) functional in Kohn-Sham density functional theory (KS-DFT) typically lead to unacceptably large errors when applied to str…
Stretching bonds in Density Functional Theory without artificial symmetry breaking
Yuming Shi, Yi Shi, Adam Wasserman
Accurate first-principles calculations for the energies, charge distributions, and spin symmetries of many-electron systems are essential to understand and predict the electronic a…
Split Electrons in Partition Density Functional Theory
Kui Zhang, Adam Wasserman
Partition Density Functional Theory (P-DFT) is a density embedding method that partitions a molecule into fragments by minimizing the sum of fragment energies subject to a local de…
Inverse Kohn-Sham Density Functional Theory: Progress and Challenges
Yuming Shi, Adam Wasserman
Inverse Kohn-Sham (iKS) problems are needed to fully understand the one-to-one mapping between densities and potentials on which Density Functional Theory is based. They are also i…
Virial Relations in Density Embedding
Kaili Jiang, Martín A. Mosquera, Yan Oueis +1
The accuracy of charge-transfer excitation energies, solvatochromic shifts and other environmental effects calculated via various density embedding techniques depend critically on…