6 papers
Band Structure Modulation of ZrO2 Nanoparticles for Control of CO Adsorption Properties: A Combined Density Functional Theory - Density Functional Tight Binding Study
Kexin Chen, William Dawson, Aulia Sukma Hutama +4
We present a combined density functional theory (DFT) and density functional tight binding (DFTB) study of zirconia (ZrO2) nanoparticles of experimentally relevant sizes of several…
MedBeads: An AI-Native Clinical Context Graph Built from Immutable Beads and Reconstructable Clinical Links
Takahito Nakajima
Generative AI can encode substantial medical knowledge, but patient-specific answers remain constrained by the context supplied at inference time. Electronic health records and FHI…
Quantum-HPC hybrid computation of biomolecular excited-state energies
Kentaro Yamamoto, Riku Masui, Takahito Nakajima +16
We develop a workflow within the ONIOM framework and demonstrate it on the hybrid computing system consisting of the supercomputer Fugaku and the Quantinuum Reimei trapped-ion quan…
A Scalable Diagonalization Framework for Tensor-Product Bitstring Selected Configuration Interaction
Enhua Xu, William Dawson, Himadri Pathak +1
Selected configuration interaction (SCI) methods are effective for treating strongly correlated electronic systems, yet their scalability has long been limited by implementations t…
Reducing Numerical Precision Requirements in Quantum Chemistry Calculations
William Dawson, Katsuhisa Ozaki, Jens Domke +1
The abundant demand for deep learning compute resources has created a renaissance in low precision hardware. Going forward, it will be essential for simulation software to run on t…
Exploratory Data Science on Supercomputers for Quantum Mechanical Calculations
William Dawson, Louis Beal, Laura E. Ratcliff +3
Literate programming - the bringing together of program code and natural language narratives - has become a ubiquitous approach in the realm of data science. This methodology is ap…