3 papers
physics.chem-ph2014
Seniority-based coupled cluster theory
Thomas M. Henderson, Ireneusz W. Bulik, Tamar Stein +1
Doubly occupied configuration interaction (DOCI) with optimized orbitals often accurately describes strong correlations while working in a Hilbert space much smaller than that need…
cond-mat.other2012
Curvature and frontier orbital energies in density functional theory
Tamar Stein, Jochen Autschbach, Niranjan Govind +2
Perdew et al. [Phys. Rev. Lett 49, 1691 (1982)] discovered and proved two different properties of exact Kohn-Sham density functional theory (DFT): (i) The exact total energy versus…
cond-mat.mtrl-sci2010
Fundamental gaps of finite systems from the eigenvalues of a generalized Kohn-Sham method
Tamar Stein, Helen Eisenberg, Leeor Kronik +1
We present a broadly-applicable, physically-motivated first-principles approach to determining the fundamental gap of finite systems. The approach is based on using a range-separat…