Local Density Functional Approaches to Spin Coupling in Transition Metal Clusters
Since the earliest days of Xα theory, there has been widespread interest in applying density functional theories (as they are now called) to practical problems in transition metal systems (Slater, 1974). In earlier times this interest was driven in large part by the computational difficulties involved in more conventional calculations for clusters containing hundreds of electrons. While such concerns are still in force, there is growing point of view that treats density functional theory as a complementary first-principles approach which may be developed into something more than an inexpensive substitute for ab initio wavefunctions calculations (Parr and Yang, 1989).
KeywordsSpin State Break Symmetry Iron Site Spin Quantum Number Ground Spin State
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