Title :
Linear scaling electronic structure methods in chemistry and physics
Author :
Goedecker, Stefan ; Scuserza, G.E.
Author_Institution :
CEA, Grenoble, France
Abstract :
Calculating the electronic structure of large atomistic systems requires algorithms that scale linearly with system size. Efficient implementations of these emerging algorithms provide scientists in various fields with powerful software tools to address challenging problems.
Keywords :
HF calculations; Schrodinger equation; Wannier functions; computational complexity; density functional theory; physics computing; sparse matrices; tight-binding calculations; wave functions; electronic structure; electronic structure computational methods; emerging algorithms; large atomistic systems; low-complexity algorithms; powerful software tools; Atomic measurements; Chemicals; Chemistry; Electrons; Mathematics; Mechanical factors; Physics computing; Quantum computing; Quantum mechanics; Schrodinger equation;
Journal_Title :
Computing in Science & Engineering
DOI :
10.1109/MCISE.2003.1208637
