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Benchmarking density functional approximations for diamagnetic and paramagnetic molecules in nonuniform magnetic fields
Sangita Sen, Erik I. Tellgren
In this paper, correlated studies on a test set of 36 small molecules are carried out with both wavefunction (HF, MP2, CCSD) and density functional (LDA, KT3, cTPSS, cM06-L) method…
Excited states of molecules in strong uniform and non-uniform magnetic fields
Sangita Sen, Kai K. Lange, Erik I. Tellgren
This paper reports an implementation of Hartree-Fock linear response with complex orbitals for computing electronic spectra of molecules in a strong external magnetic fields. The i…
A local tensor that unifies kinetic energy density and vorticity dependent exchange-correlation functionals
Sangita Sen, Erik I. Tellgren
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…
Non-perturbative calculation of orbital- and spin effects in molecules subject to non-uniform magnetic fields
Sangita Sen, Erik I. Tellgren
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 repr…