362 citations · 1.6k across the 33 of their papers we have counts for
15 papers · 1 filter
Auxiliary-field quantum Monte Carlo calculations with multiple-projector pseudopotentials
Fengjie Ma, Shiwei Zhang, Henry Krakauer
We have implemented recently developed multiple-projector pseudopotentials into the planewave based auxiliary-field quantum Monte Carlo (pw-AFQMC) method. Multiple-projector pseudo…
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…
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…
Excited state calculations in solids by auxiliary-field quantum Monte Carlo
Fengjie Ma, Shiwei Zhang, Henry Krakauer
We present an approach for ab initio many-body calculations of excited states in solids. Using auxiliary-field quantum Monte Carlo, we introduce an orthogonalization constraint to…
Ab Initio Many-body Study of Cobalt Adatoms Adsorbed on Graphene
Yudistira Virgus, Wirawan Purwanto, Henry Krakauer +1
Many recent calculations have been performed to study a Co atom adsorbed on graphene, with significantly varying results on the nature of the bonding. We use auxiliary-field quantu…
First-principles calculations of O NMR chemical shielding in Pb(ZrTi)O and Pb(MgNb)O: linear dependence on transition-metal/oxygen bond lengths
Daniel L. Pechkis, Eric J. Walter, Henry Krakauer
First-principles density functional theory (DFT) oxygen chemical shift tensors were calculated for A(B,B)O perovskite alloys Pb(ZrTi)O (PZT) and…