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cond-mat.mtrl-sci2004
Multiscale simulations in simple metals: a density-functional based methodology
Nicholas Choly, Gang Lu, Weinan E +1
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 ap…
cond-mat.mtrl-sci2002
Fast method for force computations in electronic structure calculations
Nicholas Choly, Efthimios Kaxiras
We present new efficient (O(N log N)) methods for computing three quantities crucial to electronic structure calculations: the ionic potential, the electron-ion contribution to the…