27 citations · 36 across the 9 of their papers we have counts for
9 papers
Excited state optimization for strongly correlated quantum defects using ensemble variational Monte Carlo
Kevin G. Kleiner, Lucas K. Wagner
Using the recently introduced ensemble variational Monte Carlo (VMC), we study optimized wave functions for strongly correlated point defects, including nitrogen-vacancy and silico…
Expressivity of determinantal ansatzes for neural network wave functions
Ni Zhan, William A. Wheeler, Gil Goldshlager +3
Neural network wave functions have shown promise as a way to achieve high accuracy on the many-body quantum problem. These wave functions most commonly use a determinant or sum of…
Quantum Monte Carlo assessment of embedding for for strongly correlated defects: interplay between mean-field starting point and interactions
Kevin G. Kleiner, Sonali Joshi, Rohan Joshi +5
Point defects are of interest for many applications, from quantum sensing to modifying bulk properties of materials. Because of their localized orbitals, the electronic states are…
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…
Reproducibility of fixed-node diffusion Monte Carlo across diverse community codes: The case of water-methane dimer
Flaviano Della Pia, Benjamin X. Shi, Yasmine S. Al-Hamdani +30
Fixed-node diffusion quantum Monte Carlo (FN-DMC) is a widely-trusted many-body method for solving the Schrödinger equation, known for its reliable predictions of material and mole…
Capturing spin fluctuations in CaCuO: QMC calculations with multi-determinant wave functions
Chun Yu Chow, William A. Wheeler, Lucas K. Wagner
We present an advanced quantum Monte Carlo (QMC) calculation of the ground state of undoped CaCuO. We extend the traditional single-determinant Slater-Jast…
Particle-hole asymmetric phases in doped twisted bilayer graphene
Run Hou, Shouvik Sur, Lucas K. Wagner +1
Despite much theoretical work, developing a comprehensive ab initio model for twisted bilayer graphene (TBG) has proven challenging due to the inherent trade-off between accurately…
Ensemble variational Monte Carlo for optimization of correlated excited state wave functions
William A. Wheeler, Kevin G. Kleiner, Lucas K. Wagner
Variational Monte Carlo methods have recently been applied to the calculation of excited states; however, it is still an open question what objective function is most effective. A…
Downfolding from Ab Initio to Interacting Model Hamiltonians: Comprehensive Analysis and Benchmarking of the DFT+cRPA Approach
Yueqing Chang, Erik G. C. P. van Loon, Brandon Eskridge +8
Model Hamiltonians are regularly derived from first-principles data to describe correlated matter. However, the standard methods for this contain a number of largely unexplored app…