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physics.chem-ph2015
Embedding parameters in ab initio theory to develop approximations based on molecular similarity
Matteus Tanha, Haichen Li, Shiva Kaul +3
A means to take advantage of molecular similarity to lower the computational cost of electronic structure theory is explored, in which parameters are embedded into a low-cost, low-…
physics.chem-ph2013
Embedding parameters in ab initio theory to develop well-controlled approximations based on molecular similarity
Matteus Tanha, Shiva Kaul, Alex Cappiello +2
A means to take advantage of molecular similarity to lower the computational cost of electronic structure theory is proposed, in which parameters are embedded into a low-cost, low-…