AM
Abhishek Mitra
quant-phphysics.chem-phcond-mat.mtrl-scics.AIQuantum chemistryQuantum mechanics
On Valency
published · living versionsW_cqr4u993·v1 · currentpublished
The convergent laboratory: when AI reasoning, autonomous experiments, high performance and quantum computing reshape chemistry
with Eliu Huerta, Xiaoyun Wang, Geetika Gupta, Edward H. Sargent +5
1 version
Preprints & journals
19 papers in the corpus · 2021–2026The convergent laboratory: when AI reasoning, autonomous experiments, high performance and quantum computing reshape chemistry2609.05643v1 · Eliu Huerta, Xiaoyun Wang, Geetika Gupta et al.2026 · 0 citationsarXivon Valency
RLEASE: Reinforcement Learning Efficient Active Space Engine2606.07879v1 · Etinosa Osaro, Abhishek Mitra, Andrew J. Jenkins et al.2026 · 0 citationsarXiv
Correction to "Multireference Embedding and Fragmentation Methods for Classical and Quantum Computers: From Model Systems to Realistic Applications".41733591 · Verma, Shreya, Mitra, Abhishek, Wang, Qiaohong et al.2026 · 0 citationsChemical reviews. 2026;126(5):3551
Multireference Embedding and Fragmentation Methods for Classical and Quantum Computers: From Model Systems to Realistic Applications.41481354 · Verma, Shreya, Mitra, Abhishek, Wang, Qiaohong et al.2026 · 11 citationsChemical reviews. 2026;126(1):184-203
Nonunitary Variational Quantum Eigensolver with the Localized Active Space Method and Cost Mitigation.40823768 · Wang, Qiaohong, D'Cunha, Ruhee, Mitra, Abhishek et al.2025 · 3 citationsThe journal of physical chemistry. A. 2025;129(34):7999-8012
Polynomial Scaling Localized Active Space Unitary Selective Coupled Cluster Singles and Doubles.40669079 · Verma, Shreya, D'Cunha, Ruhee, Mitra, Abhishek et al.2025 · 1 citationJournal of chemical theory and computation. 2025;21(15):7460-7470
Toward Quantum-Centric Simulations of Extended Molecules: Sample-Based Quantum Diagonalization Enhanced with Density Matrix Embedding Theory.40627805 · Shajan, Akhil, Kaliakin, Danil, Mitra, Abhishek et al.2026 · 21 citationsJournal of chemical theory and computation. 2025;21(14):6801-6810
Accurate quantum-centric simulations of supramolecular interactions.40166011 · Kaliakin, Danil, Shajan, Akhil, Moreno, Javier Robledo et al.2025 · 17 citationsResearch square. 2025
Correction to "The Localized Active Space Method with Unitary Selective Coupled Cluster".39746867 · Mitra, Abhishek, D'Cunha, Ruhee, Wang, Qiaohong et al.2025 · 2 citationsJournal of chemical theory and computation. 2025;21(2):1010-1011
Towards quantum-centric simulations of extended molecules: sample-based quantum diagonalization enhanced with density matrix embedding theory2411.09861v2 · Akhil Shajan, Danil Kaliakin, Abhishek Mitra et al.2024 · 4 citationsarXiv
Accurate quantum-centric simulations of supramolecular interactions2410.09209v2 · Danil Kaliakin, Akhil Shajan, Javier Robledo Moreno et al.2024 · 6 citationsarXiv
The Localized Active Space Method with Unitary Selective Coupled Cluster.39256901 · Mitra, Abhishek, D'Cunha, Ruhee, Wang, Qiaohong et al.2025 · 11 citationsJournal of chemical theory and computation. 2024
Quantum-centric Supercomputing for Materials Science: A Perspective on Challenges and Future Directions2312.09733v3 · Yuri Alexeev, Maximilian Amsler, Paul Baity et al.2023 · 94 citationsFuture Generation Computer Systems, Volume 160, November 2024, Pages 666-710
Optical Properties of Neutral F Centers in Bulk MgO with Density Matrix Embedding.37606586 · Verma, Shreya, Mitra, Abhishek, Jin, Yu et al.2023 · 28 citationsThe journal of physical chemistry letters. 2023;14(34):7703-7710
Density Matrix Embedding Using Multiconfiguration Pair-Density Functional Theory.37278726 · Mitra, Abhishek, Hermes, Matthew R, Gagliardi, Laura2023 · 15 citationsJournal of chemical theory and computation. 2023;19(12):3498-3508
Local Excitations of a Charged Nitrogen Vacancy in Diamond with Multireference Density Matrix Embedding Theory.37126760 · Haldar, Soumi, Mitra, Abhishek, Hermes, Matthew R et al.2023 · 35 citationsThe journal of physical chemistry letters. 2023;14(18):4273-4280
Periodic Density Matrix Embedding for CO Adsorption on the MgO(001) Surface.35939641 · Mitra, Abhishek, Hermes, Matthew R, Cho, Minsik et al.2022 · 49 citationsThe journal of physical chemistry letters. 2022;13(32):7483-7489
Excited States of Crystalline Point Defects with Multireference Density Matrix Embedding Theory.34843250 · Mitra, Abhishek, Pham, Hung Q, Pandharkar, Riddhish et al.2021 · 50 citationsThe journal of physical chemistry letters. 2021;12(48):11688-11694
Metal-Metal Bonding in Actinide Dimers: U2 and U2.34609860 · Ciborowski, Sandra M, Mitra, Abhishek, Harris, Rachel M et al.2021 · 30 citationsJournal of the American Chemical Society. 2021;143(41):17023-17028
Career total: at least 27 works. 19 are in this corpus.
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