27 citations · 52 across the 5 of their papers we have counts for
5 papers
Graphene-hBN interlayer interactions from quantum Monte Carlo
Kittithat Krongchon, Tawfiqur Rakib, Daniel Palmer +3
The interaction between graphene and hexagonal boron nitride (hBN) plays a pivotal role in determining the electronic and structural properties of graphene-based devices. In this w…
SciCode: A Research Coding Benchmark Curated by Scientists
Minyang Tian, Luyu Gao, Shizhuo Dylan Zhang +27
Since language models (LMs) now outperform average humans on many challenging tasks, it has become increasingly difficult to develop challenging, high-quality, and realistic evalua…
Registry-dependent potential energy and lattice corrugation of twisted bilayer graphene from quantum Monte Carlo
Kittithat Krongchon, Tawfiqur Rakib, Shivesh Pathak +3
An uncertainty in studying twisted bilayer graphene (TBG) is the minimum energy geometry, which strongly affects the electronic structure. The minimum energy geometry is determined…
PyQMC: an all-Python real-space quantum Monte Carlo module in PySCF
William A. Wheeler, Shivesh Pathak, Kevin Kleiner +11
We describe a new open-source Python-based package for high accuracy correlated electron calculations using quantum Monte Carlo (QMC) in real space: PyQMC. PyQMC implements modern…
Accurate barrier heights using diffusion Monte Carlo
Kittithat Krongchon, Brian Busemeyer, Lucas K. Wagner
Fixed node diffusion Monte Carlo (DMC) has been performed on a test set of forward and reverse barrier heights for 19 non-hydrogen-transfer reactions, and the nodal error has been…