TY - JOUR
T1 - Multiscale simulations in simple metals
T2 - A density-functional-based methodology
AU - Choly, Nicholas
AU - Lu, Gang
AU - Weinan, E.
AU - Kaxiras, Efthimios
PY - 2005/3/1
Y1 - 2005/3/1
N2 - We present a formalism for coupling a density-functional-theory-based quantum simulation to a classical simulation for the treatment of simple metallic systems. The formalism is applicable to multiscale simulations in which the part of the system requiring quantum-mechanical treatment is spatially confined to a small region. Such situations often arise in physical systems where chemical interactions in a small region can affect the macroscopic mechanical properties of a metal. We describe how this coupled treatment can be accomplished efficiently, and we present a coupled simulation for a bulk aluminum system.
AB - We present a formalism for coupling a density-functional-theory-based quantum simulation to a classical simulation for the treatment of simple metallic systems. The formalism is applicable to multiscale simulations in which the part of the system requiring quantum-mechanical treatment is spatially confined to a small region. Such situations often arise in physical systems where chemical interactions in a small region can affect the macroscopic mechanical properties of a metal. We describe how this coupled treatment can be accomplished efficiently, and we present a coupled simulation for a bulk aluminum system.
UR - http://www.scopus.com/inward/record.url?scp=20344388522&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=20344388522&partnerID=8YFLogxK
U2 - 10.1103/PhysRevB.71.094101
DO - 10.1103/PhysRevB.71.094101
M3 - Article
AN - SCOPUS:20344388522
SN - 1098-0121
VL - 71
JO - Physical Review B - Condensed Matter and Materials Physics
JF - Physical Review B - Condensed Matter and Materials Physics
IS - 9
M1 - 094101
ER -