Efficient Calculation of Magnetic Circular Dichroism Spectra Using Spin-Noncollinear Linear-Response Time-Dependent Density Functional Theory in Finite Magnetic Fields.
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DOI: 10.1021/acs.jctc.2c00232
Abstract: Excited-state calculations in finite magnetic fields are presented in the framework of spin-noncollinear linear-response time-dependent density functional theory. To ensure gauge-origin invariance, London atomic orbitals are employed throughout. An efficient implementation into the Turbomole package,… read more here.
Keywords: theory; linear response; spin noncollinear; noncollinear linear ... See more keywords