#QUICHE is one of the particularly innovative passion projects we are proud to be involved in. It was therefore a great pleasure to visit our collaboration partners at Quantum Motion and Riverlane in the UK and gain first-hand insights into their fascinating cutting-edge #QuantumComputing technology.

A big thank you for the warm hospitality and the inspiring exchange - let’s continue shaping the future together!

#QUICHE #QuantumComputing #QuantumChemistry #ORCA #DeepTech #QuantumTechnology

Technical Infrastructure: NVIDIA cuEST Integration

NVIDIA cuEST is a new GPU library for quantum chemistry. It helps speed up complex calculations for scientists. Learn how it works and who it helps.

#NVIDIA #cuEST #QuantumChemistry #GPU #HighPerformanceComputing

https://newsletter.tf/nvidia-cu-est-gpu-library-quantum-chemistry/

NVIDIA's new cuEST library uses GPU power to make quantum chemistry calculations much faster. This is a big step for scientific research.

#NVIDIA #cuEST #QuantumChemistry #GPU #HighPerformanceComputing
https://newsletter.tf/nvidia-cu-est-gpu-library-quantum-chemistry/

`In this paper, we show a quantum simulator system that consists of a continuously driven Kerr parametric oscillator with a third-order nonlinearity that can be operated in the quantum regime to create a fully tunable asymmetric double-well. Our experiment leverages a low-noise, all-microwave control system with a high-efficiency readout, based on a tunnel Josephson junction circuit, of the which-well information.`

https://doi.org/10.1103/71yp-fqns

#quantum #physics #chemistry #quantumChemistry #QM

Circuit spotlight: VQE — H₂ Ground State

Parameterized quantum circuit + classical optimizer → molecular ground-state energy.

For H₂: 2 qubits, 4 parameters, converges to -1.137 Hartree — near the exact FCI/STO-3G result. Only 2 measurement bases needed (ZZ and XX).

Explore it → https://qubithub.co/circuits/2e744d85-c706-4926-98a5-05877f318eb4

#QuantumComputing #QuantumChemistry #Qiskit

Funded PhD - multiscale electrochemical modeling
University College Dublin

See the full job description on jobRxiv: https://jobrxiv.org/job/university-college-dublin-27778-funded-phd-multiscale-electrochemical-modeling/

#battery #computationalfluiddynamics #electrochemistry #moleculardynamics #quantumchemistry #ScienceJobs #hiring #research
https://jobrxiv.org/job/university-college-dublin-27778-funded-phd-multiscale-electrochemical-modeling/?fsp_sid=10273

Molecular Physics Early Career Researcher Prize 2024 — the official profile article is now out! 🎉

The awarded paper focused on advanced quantum-chemical calculations for predicting bond lengths and vibrational frequencies — well outside my primary field of medicinal chemistry. I’m grateful this work has been recognised internationally. 💪

🔗 Profile: lnkd.in/dMWYe3qD
🔗 Paper: lnkd.in/eqPFKjQr
#MolecularPhysics #QuantumChemistry #EarlyCareerResearcher

New paper in Physical Chemistry Chemical Physics (RSC). The quantum-chemical analysis shows encouraging photodynamic behaviour and ROS-forming potential in metal–hemin systems.

https://doi.org/10.1039/D5CP03186A

#QuantumChemistry #Photochemistry #PDT #ComputationalChemistry #RSC

New preprint https://arxiv.org/abs/2511.06957

A #perspective discussing Moreau-Yosida (MY) techniques in #densityfunctionaltheory.
MY regularisation has enabled to import tools from #convexanalysis into #dft
providing a new mathematical understanding of the most important atomistic simulation approach
and new robust algorithms for Kohn-Sham #dft.

Thanks to my co-authors from the #hylleraas centre and #oslomet for insightful discussions.

#condensedmatter #quantumchemistry #numericalanalysis #dftk