Benjamin Shi

PhD Student in Materials Modelling / Computational Chemistry at @icegroupcam in @ChemCambridge

[Michele Pavanello @MikPavanello]

Join us to celebrate the 8 finalists of the 2025 ACS-PHYS Graduate Student Awards!
Register 👉 https://t.co/SV26tmq2C1
#compchem #chemistry This Friday, Oct 3 (2–5 PM EDT)

[Andrea Zen @AZen3]

Finally the manuscript "Systematic discrepancies between reference methods for noncovalent interactions within the S66 dataset" is published, after having kept data on my hard disk for a long time... Thanks to @benshi97 and Flaviano Della Pia!

https://t.co/kqgzgHMnhx

[Faraday Discussions @Faraday_D]

Congratulations to Erika Magnusson (Chalmers University of Technology) and Benjamin Xu Shi (University of Cambridge), the
poster prize winners at the Correlated electronic structure Faraday Discussion held last week in London ✨

Prizes Sponsored by @PCCP and @RoySocChem

[Venkat Kapil @venkatkapil24]

A simple exp on finetuning foundational #ML potentials
@IlyesBatatia @icegroupcam for predicting molecular crystal stabilities! TLDR: Finetuning > training from scratch. 50 training points to quantitatively sample the NPT ensemble! Feedback welcome!

https://t.co/aEiXExhiHs

[Venkat Kapil @venkatkapil24]

Our work in @J_A_C_S where @benshi97 pushes #quantumchemistry for gas absorption on surfaces. Thanks to Ben's work, we finally have consensus between experiments, (period) CCSD(T) and #Quantum Monte Carlo for CO/MgO. How? Our SKZCAM approach allows CCSD(T) at hybrid DFT cost!

[Péter Nagy @nagyrpeter]

Consensus of #compchem & experiments for surface adsorption in @J_A_C_S

Periodic DMC & CC by @AZen3 & A. Grüneis +
cluster embedding by @benshi97 @venkatkapil24 @icegroupcam & our LNO-CCSD(T) in https://t.co/q1GrU76fKU open the door for predictive & low-cost surface modeling.
👇

[Benjamin Shi @benshi97]

This achievement could not have been possible without the exciting collaboration with @AZen3 @nagyrpeter, @venkatkapil24, Andreas Grüneis and of course Angelos.

[Benjamin Shi @benshi97]

Beyond just experiments, we obtain further agreement among traditional high-level methods such as periodic CCSD(T) and periodic DMC. This is truly a coming of age for many-body methods, opening the door towards further resolving catalytic reaction rates and mechanisms!

[Benjamin Shi @benshi97]

Despite heavy scrutiny, it has been notoriously challenging to get theory to agree with experiment for the CO on MgO adsorption energy. We show that our "SKZCAM protocol" from @icegroupcam can achieve near-exact agreement to experiments at cost approaching hybrid DFT!

[Benjamin Shi @benshi97]

It's not a S(KZ)CAM!! High accuracy surface chemistry simulations at low cost is now possible! Read our recent paper in @J_A_C_S to see how we have finally obtained consensus between theory and experiments for the notorious CO on MgO system.@ChemCambridge
https://t.co/8s4DzPRVfy

[Tim Duignan @TimothyDuignan]

Another nice ion pairing paper on NaCl with NNPs. Look at the spread on those classical force fields in comparison! This is the fundamental medium in which all of biology occurs and we haven't been able to predict even its most basic properties until now! https://t.co/tXQJhapf74

[Benjamin Shi @benshi97]

I've had a lot of fun collaborating with you as well, all within the supportive @persson_group under the awesome @KPatBerkeley. Can't believe my time here is nearly coming to an end!

[Andrew S. Rosen @Andrew_S_Rosen]

I have the pleasure of working with two great students this summer/fall!

@benshi97 has been visiting from @icegroupcam. Can't wait to share what he's been up to!

And Prathami, who is a first-year in the @persson_group! Check out her super cool website! https://t.co/qIoZN7gCTS

[Lennard-Jones Centre @ljc_cam]

For Cambridge locals, or those that don’t mind the travel for one day:
We are organising a LJC showcase day on October 9th.

It’s a rich research focused event, with several talks, a panel discussion and a poster session (with prizes!).

Sign up: https://t.co/PkMrglVoFB

[Max Planck Institute for Solid State Research @mpifkf]

Inside our paper "General embedded cluster protocol for accurate modeling of oxygen vacancies in metal-oxides."
(a) The electrostatic embedding approach for bulk rutile TiO2
(b) The key challenges in designing a series of quantum clusters for metal-oxides.
https://t.co/WSmryONJGZ

[Lennard-Jones Centre @ljc_cam]

We‘re looking forward to the first student day of the #LJC with guest talks by Laurent Joly & Andrea Zen, three student sessions, and rounded up by a poster session.

[Benjamin Shi @benshi97]

Had a load of fun attending this workshop in person. Great set of talks at a wonderful location!

[CECAM @cecamEvents]

Day 2 of our hybrid workshop "Quantum Chemistry Methods for Materials Science" : after a well deserved coffee break, Edgar Solomonik will present remotely a talk titled "Tensor Algorithms and Software for Quantum Chemistry".

[Benjamin Shi @benshi97]

The accompanying data, as well as analysis scripts can all be found in the associated GitHub repo: https://t.co/YCi9ELFfXb or even explored interactively on Binder.

[Benjamin Shi @benshi97]

Pleased to see my first paper from my PhD @icegroupcam @ChemCambridge out in @JChemPhys now!
Consider having a read if you are interested in applying high accuracy wave-function theory methods to study point defects or other local phenomena in solids.

https://t.co/G4odk4syq0

[Benjamin Shi @benshi97]

Many thanks to my supervisors Angelos, @AZen3, @venkatkapil24 and collaborators (Ali and Ji) for their support throughout the project and stay tuned for more applications of this approach to a range of challenging problems!