1.2k citations · 1.9k across the 16 of their papers we have counts for
16 papers
3-Dimensional Adaptive Unstructured Tessellated Look-up Tables for the Approximation of Compton Form Factors
Charles Hyde, Mitch Kerver, Christos Tsolakis +8
We describe an iterative algorithm to construct an unstructured tessellation of simplices (irregular tetrahedra in 3-dimensions) to approximate an arbitrary function to a desired p…
Recent developments in the PySCF program package
Qiming Sun, Xing Zhang, Samragni Banerjee +46
PYSCF is a Python-based general-purpose electronic structure platform that both supports first-principles simulations of molecules and solids, as well as accelerates the developmen…
Auxiliary-field quantum Monte Carlo calculations of the molybdenum dimer
Wirawan Purwanto, Shiwei Zhang, Henry Krakauer
Chemical accuracy is difficult to achieve for systems with transition metal atoms. Third row transition metal atoms are particularly challenging due to strong electron-electron cor…
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…
An Auxiliary-Field Quantum Monte Carlo Study of the Chromium Dimer
Wirawan Purwanto, Shiwei Zhang, Henry Krakauer
The chromium dimer (Cr2) presents an outstanding challenge for many-body electronic structure methods. Its complicated nature of binding, with a formal sextuple bond and an unusual…
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…