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Solving the Schrodinger Equation Accurately with Fewer Electrons:

Solving the Schrodinger Equation Accurately with Fewer Electrons: the Development of Coordinate-Dependent Pseudopotentials. Benjamin J. Schwartz, Dept. Chem. & Biochem ., UCLA 45988-AC,6. • Solving the Schr ödinger Equation for many- e ¯ systems is expensive; the number of e¯’s in

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Solving the Schrodinger Equation Accurately with Fewer Electrons:

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  1. Solving the Schrodinger Equation Accurately with Fewer Electrons: the Development of Coordinate-Dependent Pseudopotentials Benjamin J. Schwartz, Dept. Chem. & Biochem., UCLA 45988-AC,6 • Solving the Schrödinger Equation for many-e¯ systems is expensive; the number of e¯’s in the equation can be reduced by using pseudopotentials to treat some e¯’s implicitly • Unfortunately, pseudopotentials treat the implicitly-treated e¯’s as frozen, so that chemical bonds and other features of complex quantum systems are not accurately described • We have developed a new method that allows pseudopotentials to respond to changes in chemical structure and dynamics, effectively ‘unfreezing’ the implicitly-treated e¯’s. This method significantly descreases the computational time needed to perform quantum simulations of complex chemical systems in realistic chemical environments Standard (‘frozen e¯’) pseudopotential for the Na2 molecule at its equilibrium distance New pseudopotential that accurately reprod- uces the behavior of Na2

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