37 citations · 57 across the 12 of their papers we have counts for
13 papers
Slow Thermalization and Long-Lived Coherence across Acoustic Phonon Branches in BAs
Zeyu Xiang, Ying Peng, Ange Benise Niyikiza +11
The exceptionally high thermal conductivity of cubic boron arsenide (BAs) arises from suppressed three-phonon scattering associated with its large acoustic--optical gap. In this re…
Posterior Inference of Hamiltonian Parameters from RIXS Spectroscopy
Samuel Klein, Thomas M. Linker, Louis Conreux +14
We present the first application of simulation-based inference to resonant inelastic X-ray scattering spectroscopy. Using truncated marginal neural ratio estimation to efficiently…
EquiFiLM: Charge-Conditioned Equivariant Force Fields via Feature-wise Linear Modulation
Samuel Sahel-Schackis, Ken-ichi Nomura, Aiichiro Nakano +2
Foundation machine learning force fields (MLFFs) such as MACE-MP-0 and UMA cover broad chemical space at near density functional theory (DFT) accuracy. However, they assume equilib…
Toward Exascale AI for Science: A Scalable AI Skill for Autonomous Microkinetics Discovery
Ken-ichi Nomura, William Dawson, Nabankur Dasgupta +4
We present a scalable AI-driven framework that advances autonomous scientific discovery by combining agentic workflow automation, high-performance computing, and scientific surroga…
Multiscale light-matter dynamics in quantum materials: from electrons to topological superlattices
Taufeq Mohammed Razakh, Thomas Linker, Ye Luo +12
Light-matter dynamics in topological quantum materials enables ultralow-power, ultrafast devices. A challenge is simulating multiple field and particle equations for light, electro…
Catalysis in Extreme Field Environments: The Case of Strongly Ionized Nanoparticle Surfaces
Thomas M. Linker, Ritika Dagar, Alexandra Feinberg +8
High electric fields can significantly alter catalytic environments and the resultant chemical processes. Such fields arise naturally in biological systems but can also be artifici…
Tracking Surface Charge Dynamics on Single Nanoparticles
Ritika Dagar, Wenbin Zhang, Philipp Rosenberger +16
Surface charges play a fundamental role in physics and chemistry, particularly in shaping the catalytic properties of nanomaterials. Tracking nanoscale surface charge dynamics rema…
Allegro-Legato: Scalable, Fast, and Robust Neural-Network Quantum Molecular Dynamics via Sharpness-Aware Minimization
Hikaru Ibayashi, Taufeq Mohammed Razakh, Liqiu Yang +8
Neural-network quantum molecular dynamics (NNQMD) simulations based on machine learning are revolutionizing atomistic simulations of materials by providing quantum-mechanical accur…
Probing the presence and absence of metal-fullerene electron transfer reactions in helium nanodroplets by deflection measurements
John W. Niman, Benjamin S. Kamerin, Thomas H. Villers +3
Metal-fullerene compounds are characterized by significant electron transfer to the fullerene cage, giving rise to an electric dipole moment. We use the method of electrostatic bea…
MISTIQS: An open-source software for performing quantum dynamics simulations on quantum computers
Connor Powers, Lindsay Bassman, Thomas Linker +5
We present MISTIQS, a Multiplatform Software for Time-dependent Quantum Simulations. MISTIQS delivers end-to-end functionality for simulating the quantum many-body dynamics of syst…
Simultaneous Observation of Carrier-Specific Redistribution and Coherent Lattice Dynamics in 2H-MoTe with Femtosecond Core-Level Spectroscopy
Andrew R. Attar, Hung-Tzu Chang, Alexander Britz +12
We employ few-femtosecond extreme ultraviolet (XUV) transient absorption spectroscopy to reveal simultaneously the intra- and interband carrier relaxation and the light-induced str…
Domain-Specific Compilers for Dynamic Simulations of Quantum Materials on Quantum Computers
Lindsay Bassman, Sahil Gulania, Connor Powers +7
Simulation of the dynamics of quantum materials is emerging as a promising scientific application for noisy intermediate-scale quantum (NISQ) computers. Due to their high gate-erro…
Towards Dynamic Simulations of Materials on Quantum Computers
Lindsay Bassman, Kuang Liu, Aravind Krishnamoorthy +8
A highly anticipated application for quantum computers is as a universal simulator of quantum many-body systems, as was conjectured by Richard Feynman in the 1980s. The last decade…