David Bowler

Professor of physics at UCL, co-leader Conquest ( PI in the LCN ( & author of Atomistic Computer Simulations

[ナノアーキテクトニクス材料研究センター（MANA） @wpi_mana]

【News】
Research by Tsuyoshi Miyazaki, Group Leader of the Quantum Materials Simulation Group, has been featured in NIMS NOW.
Breaking Past the Scaling Limits of Conventional DFT
A Pioneer in Ultra-Large-Scale Simulation
https://t.co/rAbUaAi0Zb
#CONQUEST #NIMS #MANA #DFT

[David Bowler @MillionAtomMan]

Version 1.5 of Conquest, the large-scale and linear scaling DFT code has been released:

* Interface to the ELPA library
* Surface dipole correction
* Correct O(N) stress and forces
* pDOS and band densities with MSSF
* LibXC 7.0
* Bug fixes

https://t.co/B8Sm9oLDNI

[David Bowler @MillionAtomMan]

Interesting article showing that the highest frequency for phonons in materials is set by fundamental constants of nature (and suggesting that the same is true for the maximum possible superconducting temperature) @JPhysCM

https://t.co/2vHJ8hP0ML

[David Bowler @MillionAtomMan]

Enjoying hearing about all the HPC based electronic structure research at the UK Car-Parrinello consortium meeting organized in conjunction with @tyc_london

[ナノアーキテクトニクス材料研究センター（MANA） @wpi_mana]

【News】
🚀 The MANA Digest is now live!
Explore the latest research highlights from MANA.
👉 https://t.co/Vvt4rcq3rL
Please discover cutting-edge research and scientific topics!!
#Nanotechnology #MaterialsScience #Research #digest #researchwebsite #Nanoarchitectonics

[David Bowler @MillionAtomMan]

Also, in case you are interested, I am experimenting with another platform (where the skies are blue...) https://t.co/HHSEhyaazq

[David Bowler @MillionAtomMan]

Interesting new test set for machine-learning potentials, highlights the importance of going beyond energy and force matching: https://t.co/E2XhEJaUF6

[David Bowler @MillionAtomMan]

@Robert_Palgrave Except of course that some DFT scales as N and can do 10^6 atoms…. Still several orders of magnitude down!

[David Bowler @MillionAtomMan]

The latest version (v1.4) of the large-scale DFT code Conquest has just been released. It includes a preliminary implementation of exact exchange, improved multi-threading, GTH/HGH pseudopotentials, improved efficiency of Scalapack and bug fixes.

https://t.co/B8Sm9oMbDg

[David Bowler @MillionAtomMan]

The eCSE programme is a fantastic way to get support for HPC applications. This is our latest work on CONQUEST (available freely from GitHub as always)

[ARCHER2 HPC Service @ARCHER2_HPC]

Improving multi-threaded scaling of CONQUEST
ARCHER2-eCSE08-10 PI: Prof David R Bowler (University College London)
Project final report published
https://t.co/kV0x5opCji

[David Bowler @MillionAtomMan]

This article on linear-response DFT+U in Abinit is a model of how technical implementations should be documented: really detailed, giving everything needed to understand the underlying physics and how it's coded up. #abinit #compchem

https://t.co/771t8ItasJ

[David Bowler @MillionAtomMan]

This paper is an excellent step forward in characterising basis sets and pseudopotential libraries in DFT, going beyond the simple elemental measure of the Delta criterion to consider compounds #CompChem

https://t.co/BMsjdZfmDR

[David Bowler @MillionAtomMan]

Enjoying Dielectrics 2024 at @PhysicsNews @IoPDEGroup

[David Bowler @MillionAtomMan]

This research from my colleagues in the LCN demonstrates exquisite control in dopant placement in silicon surfaces, with potential applications in quantum computing

https://t.co/KHXw11MS2R

[David Bowler @MillionAtomMan]

Here at the CCP9 conference (which is apparently in Chester because no one wants to go to Daresbury…) #ccp9

[David Bowler @MillionAtomMan]

It’s very nice to see our paper selected as an editors’ choice!

[Journal of Physics: Condensed Matter @JPhysCM]

JPCM Editors' Choice ➡️ 'Emergence of metallic surface states and negative differential conductance in thin β-FeSi2 films on Si(001)'. 📎:https://t.co/XuxAIHYUTc

[David Bowler @MillionAtomMan]

New version of CONQUEST released!

Improves multi-threading (alongside MPI), allows padding of matrices for improved efficiency and implements various bug fixes and updates (notably variable temperature in MD) https://t.co/ccypMFBrol

[David Bowler @MillionAtomMan]

@TLRailUK Will tickets for the Peterborough-St Pancras journey be honoured on the Bedford-St Pancras line on Feb 19 and 20th?

[David Bowler @MillionAtomMan]

Hey @TLRailUK How often are the rail replacement buses going from Hitchin to Arlesey? Do you have any idea whether it will be quicker to continue to Biggleswade and back south by train?

[David Bowler @MillionAtomMan]

Come work with me! In close collaboration with experimental work in the group of @ProfRachelGaN you will use large-scale DFT to study the segregation of alloy and dopant atoms at defects in nitride alloys: https://t.co/Yh5buj5sKd

(Please re-tweet; closing date 31st January)