Browsing Kjemisk institutt by Author "Sen, Sangita"
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Sen, Sangita; Shee, Avijit; Mukherjee, Debashis (Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2018)The orbital relaxation attendant on ionization is particularly important for the core electron ionization potential (core IP) of molecules. The Unitary Group Adapted State Universal Coupled Cluster (UGA-SUMRCC) theory, ...
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Sen, Sangita; Tellgren, Erik (Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2018)We present a kinetic energy tensor that unifies a scalar kinetic energy density commonly used in meta-generalized gradient approximation functionals and the vorticity density that appears in paramagnetic current-density-functional ...
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Sen, Sangita; Tellgren, Erik (Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2018)External non-uniform magnetic fields acting on molecules induce non-collinear spin densities and spin-symmetry breaking. This necessitates a general two-component Pauli spinor representation. In this paper, we report the ...