@zenandrea.bsky.social
Diffusion Monte Carlo (DMC) is a gold-standard but costly method for electronic structure. Our new paper shows reproducibility across 11 codes—a big community effort. Thrilled to see it out, and grateful to all collaborators who made it possible!
pubs.aip.org/aip/jcp/arti...
pubs.aip.org/aip/jcp/arti...
Reproducibility of fixed-node diffusion Monte Carlo across diverse community codes: The case of water–methane dimer
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
pubs.aip.org
September 9, 2025 at 8:57 AM
Diffusion Monte Carlo (DMC) is a gold-standard but costly method for electronic structure. Our new paper shows reproducibility across 11 codes—a big community effort. Thrilled to see it out, and grateful to all collaborators who made it possible!
pubs.aip.org/aip/jcp/arti...
pubs.aip.org/aip/jcp/arti...
Reposted
A tough call? Cost vs speed. So congrats to Michaelides and all for their modelling work @natchem.nature.com that asks 'Why not both?' www.nature.com/articles/s41...
@benshi.bsky.social
@andrewrosen.bsky.social @tschaefer-sc.bsky.social @zenandrea.bsky.social @ice-group-cam.bsky.social
@benshi.bsky.social
@andrewrosen.bsky.social @tschaefer-sc.bsky.social @zenandrea.bsky.social @ice-group-cam.bsky.social
An accurate and efficient framework for modelling the surface chemistry of ionic materials - Nature Chemistry
Simulating molecular adsorption on surfaces presents considerable challenges, as computational methods typically suffer from either insufficient accuracy or prohibitive computational costs. Now, with ...
www.nature.com
September 3, 2025 at 3:23 PM
A tough call? Cost vs speed. So congrats to Michaelides and all for their modelling work @natchem.nature.com that asks 'Why not both?' www.nature.com/articles/s41...
@benshi.bsky.social
@andrewrosen.bsky.social @tschaefer-sc.bsky.social @zenandrea.bsky.social @ice-group-cam.bsky.social
@benshi.bsky.social
@andrewrosen.bsky.social @tschaefer-sc.bsky.social @zenandrea.bsky.social @ice-group-cam.bsky.social
Reposted
Congrats to @benshi.bsky.social on this new work now out in Nature Chemistry! Beyond-DFT results without breaking the bank. 💪
www.nature.com/articles/s41...
www.nature.com/articles/s41...
An accurate and efficient framework for modelling the surface chemistry of ionic materials - Nature Chemistry
Simulating molecular adsorption on surfaces presents considerable challenges, as computational methods typically suffer from either insufficient accuracy or prohibitive computational costs. Now, with ...
www.nature.com
August 14, 2025 at 7:35 PM
Congrats to @benshi.bsky.social on this new work now out in Nature Chemistry! Beyond-DFT results without breaking the bank. 💪
www.nature.com/articles/s41...
www.nature.com/articles/s41...