Head-Gordon, Martin
- Postponing the orthogonality catastrophe: efficient state preparation for electronic structure simulations on quantum devices
2018/09/14 by Norm M. Tubman, Tubman, Norm M., Carlos Mejuto-Zaera +21 · 17 citations
Computer Science · Engineering · Physics and Astronomy · #Advancements in Semiconductor Devices and Circuit Design #Atomic and Molecular Clusters (physics.atm-clus) #FOS: Physical sciences #Neural Networks and Reservoir Computing #Quantum Computing Algorithms and Architecture #Quantum Information and Cryptography #Quantum Physics (quant-ph) #Quantum and electron transport phenomena #Strongly Correlated Electrons (cond-mat.str-el)
- NewtonNet: A Newtonian message passing network for deep learning of interatomic potentials and forces
2021/08/06 by Mojtaba Haghighatlari, Jie Li, Haghighatlari, Mojtaba +23 · 15 citations
Chemistry · Computer Science · Materials Science · #Chemical Physics (physics.chem-ph) #Computational Drug Discovery Methods #FOS: Physical sciences #Machine Learning in Materials Science #Various Chemistry Research Topics
- Real time evolution for ultracompact Hamiltonian eigenstates on quantum hardware
2021/03/15 by Katherine Klymko, Klymko, Katherine, Carlos Mejuto-Zaera +21 · 11 citations
Computer Science · Physics and Astronomy · #Quantum Computing Algorithms and Architecture #Quantum many-body systems #Spectroscopy and Quantum Chemical Studies
- Programmable Simulations of Molecules and Materials with Reconfigurable Quantum Processors
2023/12/04 by Nishad Maskara, Stefan Ostermann, Maskara, Nishad +21 · 13 citations
Computer Science · Engineering · Physics and Astronomy · #Advanced Memory and Neural Computing #Atomic Physics (physics.atom-ph) #Chemical Physics (physics.chem-ph) #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci) #Quantum Computing Algorithms and Architecture #Quantum Physics (quant-ph) #Quantum and electron transport phenomena #Strongly Correlated Electrons (cond-mat.str-el)
- Say NO to Optimization: A Non-Orthogonal Quantum Eigensolver
2022/05/18 by Unpil Baek, Diptarka Hait, Baek, Unpil +13 · 7 citations
Computer Science · Physics and Astronomy · #Quantum Computing Algorithms and Architecture #Quantum Information and Cryptography #Quantum and electron transport phenomena
- A Multi-Resolution 3D-DenseNet for Chemical Shift Prediction in NMR Crystallography
2019/05/31 by Shuai Liu, Liu, Shuai, Jie Li +15 · 4 citations
Chemistry · Materials Science · #Advanced NMR Techniques and Applications #Chemical Physics (physics.chem-ph) #Computational Physics (physics.comp-ph) #FOS: Physical sciences #Machine Learning in Materials Science #Molecular spectroscopy and chirality
- Highly Accurate Prediction of NMR Chemical Shifts from Low-Level Quantum Mechanics Calculations Using Machine Learning
2023/06/14 by Jie Li, Jiashu Liang, Li, Jie +13 · 4 citations
Chemistry · Materials Science · #Advanced NMR Techniques and Applications #Chemical Physics (physics.chem-ph) #FOS: Physical sciences #Machine Learning in Materials Science #Molecular spectroscopy and chirality
- Faster Exact Exchange for Solids via occ-RI-K: Application to Combinatorially Optimized Range-Separated Hybrid Functionals for Simple Solids with Pseudopotentials Near the Basis Set Limit
2022/07/19 by Joonho Lee, Lee, Joonho, Adam Rettig +7 · 5 citations
Materials Science · Physics and Astronomy · #Chemical Physics (physics.chem-ph) #Computational Physics (physics.comp-ph) #Electromagnetic Scattering and Analysis #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci) #Surface and Thin Film Phenomena #X-ray Diffraction in Crystallography
- Foundation Models for Atomistic Simulation of Chemistry and Materials
2025/03/13 by Eric Chung‐Yueh Yuan, Yuan, Eric C. -Y., Yunsheng Liu +25 · 10 citations
Chemistry · Engineering · Materials Science · #Advanced Materials Characterization Techniques #Chemical Physics (physics.chem-ph) #FOS: Physical sciences #Machine Learning in Materials Science #Radioactive element chemistry and processing
- A Perspective on Quantum Computing Applications in Quantum Chemistry using 25--100 Logical Qubits
2025/06/24 by Yuri Alexeev, Victor S. Batista, Alexeev, Yuri +57 · 11 citations
Computer Science · #Quantum Computing Algorithms and Architecture #Quantum-Dot Cellular Automata #Quantum Information and Cryptography
- Real-time propagation of adaptive sampling selected configuration interaction wave function
2024/11/12 by Avijit Shee, Zhen Huang, Shee, Avijit +5 · 3 citations
Computer Science · #Bayesian Methods and Mixture Models #Chemical Physics (physics.chem-ph) #Computational Physics (physics.comp-ph) #FOS: Physical sciences #Quantum Physics (quant-ph) #Target Tracking and Data Fusion in Sensor Networks
- Earth Mover's Distance as a metric to evaluate the extent of charge transfer in excitations using discretized real-space densities
2023/08/15 by Zhe Wang, Jiashu Liang, Wang, Zhe +3 · 1 citation
Chemistry · Physics and Astronomy · #Chemical Physics (physics.chem-ph) #Computational Physics (physics.comp-ph) #Electrochemical Analysis and Applications #FOS: Physical sciences #Photochemistry and Electron Transfer Studies #Spectroscopy and Quantum Chemical Studies
- The Doubles Connected Moments Expansion: A Tractable Approximate Horn-Weinstein Approach for Quantum Chemistry
2023/08/24 by Brad Ganoe, Martin Head‐Gordon, Ganoe, Brad +1 · 1 citation
Physics and Astronomy · #Advanced Chemical Physics Studies #Spectroscopy and Quantum Chemical Studies #Atomic and Molecular Physics
- The Conundrum of Diffuse Basis Sets: A Blessing for Accuracy yet a Curse for Sparsity
2025/02/07 by Henryk Laqua, Linus Bjarne Dittmer, Laqua, Henryk +3 · 1 voice · 1 citation
Physics and Astronomy · #Chemical Physics (physics.chem-ph) #FOS: Physical sciences #physics.chem-ph
- An Error Mitigated Non-Orthogonal Quantum Eigensolver via Shadow Tomography
2025/04/22 by Ren, Hang, Zhang, Yipei, Billings, Wendy M. +4 · 2 citations
#FOS: Physical sciences #Quantum Physics (quant-ph)