Sergei Tretiak
- Learning Together: Towards foundational models for machine learning interatomic potentials with meta-learning
2023/07/08 by Alice E. A. Allen, Allen, Alice E. A., Nicholas Lubbers +11 · 12 citations
Biochemistry, Genetics and Molecular Biology · Computer Science · Materials Science · #Chemical Physics (physics.chem-ph) #Computational Drug Discovery Methods #Computational Physics (physics.comp-ph) #FOS: Physical sciences #Machine Learning in Materials Science #Protein Structure and Dynamics
- Quantum self-consistent equation-of-motion method for computing molecular excitation energies, ionization potentials, and electron affinities on a quantum computer
2022/06/21 by Ayush Asthana, Ashutosh Kumar, Asthana, Ayush +19 · 9 citations
Computer Science · Physics and Astronomy · #Advanced Chemical Physics Studies #Chemical Physics (physics.chem-ph) #Cold Atom Physics and Bose-Einstein Condensates #FOS: Physical sciences #Quantum Computing Algorithms and Architecture #Quantum Physics (quant-ph) #Strongly Correlated Electrons (cond-mat.str-el)
- Quantum Davidson Algorithm for Excited States
2022/04/22 by Nikolay V. Tkachenko, Tkachenko, Nikolay V., Łukasz Cincio +9 · 8 citations
Computer Science · Physics and Astronomy · #Quantum Computing Algorithms and Architecture #Quantum Information and Cryptography #Spectroscopy and Quantum Chemical Studies
- Quantum simulation of molecular response properties
2023/01/16 by Ashutosh Kumar, Kumar, Ashutosh, Ayush Asthana +15 · 7 citations
Computer Science · Physics and Astronomy · #Chemical Physics (physics.chem-ph) #FOS: Physical sciences #Quantum Computing Algorithms and Architecture #Quantum Information and Cryptography #Quantum Physics (quant-ph) #Quantum and electron transport phenomena
- Roadmap for Molecular Benchmarks in Nonadiabatic Dynamics
2025/02/20 by Léon L. E. Cigrang, Léon E. Cigrang, Cigrang, Léon E. +90 · 2 voices · 7 citations
Physics and Astronomy · Chemistry · #Spectroscopy and Quantum Chemical Studies #Photochemistry and Electron Transfer Studies #Advanced Chemical Physics Studies
- A Diffusion Quantum Monte Carlo Approach to the Polaritonic Ground State
2023/09/05 by Braden M. Weight, Weight, Braden M., Sergei Tretiak +3 · 4 citations
Medicine · Physics and Astronomy · #Advanced Thermodynamics and Statistical Mechanics #Chemical Physics (physics.chem-ph) #Computational Physics (physics.comp-ph) #FOS: Physical sciences #Hormonal Regulation and Hypertension #Optics (physics.optics) #Strong Light-Matter Interactions
- Machine learning potentials with Iterative Boltzmann Inversion: training to experiment
2023/07/10 by Sakib Matin, Matin, Sakib, Alice Allen +17 · 2 citations
Biochemistry, Genetics and Molecular Biology · Materials Science · Physics and Astronomy · #Applied Physics (physics.app-ph) #FOS: Physical sciences #Machine Learning in Materials Science #Model Reduction and Neural Networks #Protein Structure and Dynamics
- Sampling electronic structure QUBOs with Ocean and Mukai solvers
2021/02/01 by Alexander Teplukhin, Teplukhin, Alexander, Brian K. Kendrick +7 · 1 citation
Computer Science · Chemistry · #Quantum Computing Algorithms and Architecture #Quantum Information and Cryptography #Advanced Physical and Chemical Molecular Interactions
- Downfolding the Molecular Hamiltonian Matrix using Quantum Community Detection
2020/11/29 by Susan M. Mniszewski, Pavel A. Dub, Mniszewski, Susan M. +9 · 1 citation
Chemistry · Computer Science · Physics and Astronomy · #Chemical Physics (physics.chem-ph) #Computational Drug Discovery Methods #Emerging Technologies (cs.ET) #FOS: Computer and information sciences #FOS: Physical sciences #Molecular spectroscopy and chirality #Spectroscopy and Quantum Chemical Studies
- Accurate quantum simulation of molecular ground and excited states with a transcorrelated Hamiltonian
2022/01/24 by Ashutosh Kumar, Kumar, Ashutosh, Ayush Asthana +13 · 1 citation
Computer Science · Materials Science · Physics and Astronomy · #Chemical Physics (physics.chem-ph) #FOS: Physical sciences #Machine Learning in Materials Science #Quantum Computing Algorithms and Architecture #Spectroscopy and Quantum Chemical Studies