Journal
PHYSICAL REVIEW LETTERS
Volume 93, Issue 21, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevLett.93.213001
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Determining the energy and properties of an N-electron molecule through a two-electron variational optimization has been a dream for more than half a century. While optimizations, using two-electron reduced density matrices constrained to represent N electrons, have recently been achieved, the computational costs are prohibitive. In this report an efficient algorithm with an order-of-magnitude reduction in floating-point operations and memory usage is presented. Because the optimization occurs on the space of two electrons, this method automatically treats strong, multireference correlation. Application is made to N-2 and H-6 where the method yields consistent accuracy at all geometries.
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