A comparison of accelerators for direct energy minimization in electronic structure calculations

Robust acceleration of self consistent field calculations for density functional theory

(2011) K. Baarman et al.   JOURNAL OF CHEMICAL PHYSICS

Auxiliary Density Matrix Methods for Hartree−Fock Exchange Calculations

(2010) Manuel Guidon et al.   Journal of Chemical Theory and Computation

Numerical Methods for Electronic Structure Calculations of Materials

(2010) Yousef Saad et al.   SIAM REVIEW

A General Database for Main Group Thermochemistry, Kinetics, and Noncovalent Interactions − Assessment of Common and Reparameterized (meta-)GGA Density Functionals

(2009) Lars Goerigk et al.   Journal of Chemical Theory and Computation

Direct minimization technique for metals in density functional theory

(2009) Christoph Freysoldt et al.   PHYSICAL REVIEW B

Direct energy functional minimization under orthogonality constraints

(2008) Valéry Weber et al.   JOURNAL OF CHEMICAL PHYSICS

Two classes of multisecant methods for nonlinear acceleration

(2008) Haw-ren Fang et al.   NUMERICAL LINEAR ALGEBRA WITH APPLICATIONS

Robust mixing forab initioquantum mechanical calculations

(2008) L. D. Marks et al.   PHYSICAL REVIEW B