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Showing 2014 · cond-mat.mtrl-sciShow all
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cond-mat.mtrl-sci2014★ 58 cited
Quantum Monte Carlo calculations in solids with downfolded Hamiltonians
Fengjie Ma, Wirawan Purwanto, Shiwei Zhang +1
We present a systematic downfolding many-body approach for extended systems. Many-body calculations operate on a simpler Hamiltonian which retains material-specific properties. The…
cond-mat.mtrl-sci2014★ 50 cited
The Stability, Energetics, and Magnetic States of Cobalt Adatoms on Graphene
Yudistira Virgus, Wirawan Purwanto, Henry Krakauer +1
We investigate the stability and electronic properties of single Co atoms on graphene with near-exact many-body calculations. A frozen-orbital embedding scheme was combined with au…