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1. Electronic structure computation

By Scott A. Miller, Le Bris and Quantum Ground State

Abstract

– approximations – linear scaling methods – convex program for density matrix 2. Path-following interior point method [Boyd and Vandenberghe (2001)] – formulation – number of iterations – cost of each iteration 3. Automatic differentiation [Griewank (1989), Vavasis (1999)] 4. Automatic CG preconditioning [Morales and Nocedal (2000,2002)

Year: 2010
OAI identifier: oai:CiteSeerX.psu:10.1.1.178.4557
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