We will present our development and applications of linear scaling
methods. The divide-and-conquer method we developed in 1991 was
the first linear scaling solution to electronic structure
calculations. Its recent applications to the simulation of
protein dynamics will be presented. We will also present our
variational linear scaling approach with nonorthogonal localized
molecular orbitals, and its comparison with other localized
orbital approaches.
Selected References:
Weitao Yang, "Direct Calculation of Electron Density in
Density-Functional Theory", Phys. Rev. Letts. 66, 1438 (1991).
Weitao Yang and Taisung Lee, "A Density-Matrix Divide-and-Conquer
Approach for Electronic Structure Calculations of Large
Molecules", J. Chem. Phys., 163, 5674(1995).
Jose M. Perez-Jorda and Weitao Yang, "An Algorithm for 3D
numerical integration that scale linearly with the size of the
molecule", Chem. Phys. Lett., 241,469(1995).
Jose M. Perez-Jorda and Weitao Yang, "An Simple O( N log N)
Algorithm for the Rapid Evaluation of
Particle-ParticleInteractions", Chem. Phys. Lett., 247, 484(1995).
Weitao Yang, "Absolute Energy Minimum Principles for Linear
Scaling Quantum Mechanical Calculations", Phys. Rev. B. 56,
9294-9297 (1997).
Weitao Yang and Jose M. Perez-Jorda, "Linear Scaling Methods for
Electronic Structure Calculations", 1496--1513, Encyclopedia of
Computational Chemistry, edited by Paul v. R. Schleyer, John Wiley
& Sons, New Yrok(1998). .
Haiyan Liu, Marcus Elstner, Efthimios Kaxiras,Thomas Frauenheim,
Jan Hermans and Weitao Yang, "Quantum Mechanics Simulation of
Protein Dynamics on Long Time Scale Made Possible", Proteins:
Structure, Function and Genetics 44:484-489 (2001).
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