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Recent Publications
- Cerezo de la Roca, Marco Vinicio Sebastian; West, Maxwell; Anna Mele, Antonio; Larocca, Martin. Real classical shadows. Physical Review Research 2024 10.48550/arXiv.2408.05279
- Jayakumar, Abhijith; Lokhov, Andrey; Misra, Sidhant; Vuffray, Marc Denis. Learning while stuck: Reconstructing binary graphical models from metastable distributions. Proceedings of the National Academy of Sciences of the United States of America 2024
- Chen, Renai; Craven, Galen Thomas. The effect of temperature oscillations on energy storage rectification in harmonic systems. 2024 10.1088/1361-648X/ad5d40
- Kazi, Sujay; Cerezo de la Roca, Marco Vinicio Sebastian; Larocca, Martin; Farinati, Marco, et al. Lie algebras for quantum approximate optimization algorithm ansatze. PRX Quantum 2024
- Tran, Brian Kha; Leok, Melvin. Variational Principles for Hamiltonian Systems. Geometric Mechanics 2024 https://arxiv.org/html/2410.02960v1
- Cerezo de la Roca, Marco Vinicio Sebastian; West, Maxwell Terrence; Mele, Antonio; Larocca, Martin. Random ensembles of symplectic and unitary states are indistinguishable. Quantum 2024 10.48550/arXiv.2409.16500
- Majumder, Meghanto; Childs, Hank; Biswas, Ayan; Bujack, Roxana Barbara. Efficient Sampling for Large Scientific Data. TVCG 2024
- Clark, Michael Robert; Shah, Syed Alamdar Hussain; Piryatinski, Andrei; Sukharev, Maxim. Harnessing Complexity: Nonlinear Optical Phenomena in L-Shapes, Nanocrescents, and Split-Ring Resonators. 2024 10.1063/5.0220079
- Tran, Brian K; Leok, Melvin. Variational Structures in Cochain Projection-based Variational Discretizations of Lagrangian PDEs. Forum of Mathematics, Sigma 2024 https://arxiv.org/abs/2103.09338
- Barrows, Frank Patrick; Iacocca, Ezio; Caravelli, Francesco. R-Ising: Effective resistance in random magnetic nanowires networks. Physical Review Applied 2024 https://arxiv.org/html/2410.21999v2
- Diaby, Fanta; Neudecker, Denise; Lovell, Amy Elizabeth. Connecting Experimental and Modeling Uncertainties Using Fission Observables. EPJ Web of Conferences 2024
- Tran, Brian K; Burby, Joshua W; Southworth, Benjamin S. A Geometric Perspective on Kinetic Matter-Radiation Interaction and Moment Systems. Geometric Mechanics 2024 10.48550/arXiv.2409.11495
- Ghosh, Arnab; Gabbana, Alessandro; Wijshoff, Herman; Clercx, Herman J. H., et al. Numerical simulations of liquid jetting with solid inclusions. Physics of Fluids 2024 https://ui.adsabs.harvard.edu/abs/2023APS..MARM18011G/abstract
- Sharma, Vidushi; White, Alexander James. Group Conductivity and Nonadiabatic Born Effective Charges of Disordered Metals, Warm Dense Matter and Hot Dense Plasma. Physical Review Letters 2024 10.48550/arXiv.2408.16230
- Del Campo Echevarria, Adolfo; Chandarana, Pranav; Paul, Koushik; Swain, Kasturi R, et al. Lyapunov Controlled Counterdiabatic Quantum Optimization. Physical Review Letters 2024 https://arxiv.org/abs/2409.12525
- Tran, Brian Kha; Southworth, Benjamin Scott; Leok, Melvin. On Properties of Adjoint Systems for Evolutionary PDEs. 2024 10.1007/s00332-024-10071-1
- McDanold, Jenna Sjunneson; Jonko, Alexandra; Yedinak, Kara; Linn, Rodman Ray, et al. Detecting Chaos in Fire. Chaos 2024
- Del Campo Echevarria, Adolfo; Takahashi, Kazutaka. Krylov Subspace Methods for Quantum Dynamics with Time-Dependent Generators. Physical Review Letters 2024 10.48550/arXiv.2408.08383
- Barrows, Frank Patrick; Lin, Jonathan; Caravelli, Francesco; Chialvo, Dante. Uncontrolled learning: co-design of neuromorphic hardware topology for neuromorphic algorithms. Science Advances 2024 10.48550/arXiv.2408.05183
- Kulichenko, Maksim; Nebgen, Benjamin Tyler; Lubbers, Nicholas Edward; Smith, Justin S., et al. Data Generation for Machine Learning Interatomic Potentials and Beyond. Chemical Reviews 2024
- Lin, Jonathan; Barrows, Frank Patrick; Caravelli, Francesco. Memristive Linear Algebra. Physical Review X 2024 10.48550/arXiv.2407.20539
- Jayakumar, Abhijith; Chessa, Stefano; Coffrin, Carleton James; Lokhov, Andrey, et al. Universal framework for simultaneous tomography of quantum states and SPAM noise. 2024 10.22331/q-2024-07-30-1426
- Forde, Aaron Arthur; Evans, Amanda; Nie, Wanyi; Tretiak, Sergei, et al. Influence of Material Properties on Surface Chemistry Induced Circular Dichroism in Halide Perovskite: Computational Insights. Nano Letters 2024 10.1021/acs.nanolett.4c02077
- Leveillee, Joshua Anthony; White, Alexander James. Mixed resolution-of-the-identity compressed exchange for hybrid mixed deterministic-stochastic density functional theory from low to extreme temperatures. Journal of Chemical Theory and Computation 2024
- Fedik, Nikita; Li, Wei; Lubbers, Nicholas Edward; Nebgen, Benjamin Tyler, et al. Challenges and Opportunities for Machine Learning Potentials in Transition Path Sampling: Alanine Dipeptide and Azobenzene Studies. Chemical Science 2024 10.26434/chemrxiv-2024-8w526
- Cerezo de la Roca, Marco Vinicio Sebastian; Sauvage, Frederic; Larocca, Martin. Symmetric Classical Shadows. Quantum 2024 https://arxiv.org/html/2408.05279v1
- Davis, Megan Christina; de Melo Kort-Kamp, Wilton Junior; Holby, Edward F.; Zelenay, Piotr, et al. Computational Screening of Transition Metal-Nitrogen-Carbon Materials as Electrocatalysts for CO2 Reduction. Electrochimica Acta 2024
- Cerezo de la Roca, Marco Vinicio Sebastian; Larocca, Martin; Sornborger, Andrew Tyler; Barthe, Alice Marie, et al. Gate-based quantum simulation of Gaussian bosonic circuits on exponentially many modes. Physical Review Letters 2024 https://arxiv.org/html/2407.06290v1
- Chung, Jae Hong; Marcato, Agnese; Guiltinan, Eric Joseph; Mukerji, Tappan, et al. Accelerating Multiphase Flow Simulations with Denoising Diffusion Model Driven Initializations. AGU-ML 2024 10.48550/arXiv.2406.19333
- Baker, Luke Silas; Skowronek, Elizabeth O.; Ahmed, Reza; Marvi, Hamid. Model-Predictive Control of Ferrofluidic Microrobots in 3D Flowing Fluid Environments. IEEE Transactions on Robotics 2024 10.1177/027836492412850
- Li, Yuchen; Weijer, Wilbert; Kurtakoti, Prajvala; Veneziani, Carmela, et al. Bering Strait Ocean Heat Transport Drives Decadal Arctic Variability in a High-Resolution Climate Model. 2024 10.48550/arXiv.2305.09957
- Klass, Friedemann; Gabbana, Alessandro; Bartel, Andreas. Evaluating Perfectly Matched Layers for Lattice Boltzmann Method: Accuracy vs. Computational Cost. AIAA Journal 2024
- Zushi, Yohei; Schimming, Cody Dylan; Takeuchi, Kazumasa A.. Approach and rotation of reconnecting topological defect lines in liquid crystal. 2024 10.1103/PhysRevResearch.6.023284
- Shinkle, Emily Suzanne; Pachalieva, Aleksandra Atanasova; Bahl, Riti; Matin, Sakib, et al. Thermodynamic Transferability in Coarse-Grained Force Fields using Graph Neural Network. Journal of Chemical Theory and Computation 2024 10.48550/arXiv.2406.12112
- Baker, Luke Silas; Skowronek, Elizabeth O.; Ahmed, Reza; Marvi, Hamid. Model-predictive Optimal Control of Ferrofluidic Microrobots in Three-dimensional Space. The International Journal of Robotics Research 2024 10.1177/02783649241285051
- Paddison, Joseph A. M.; Zhang, Hao; Yan, Jiaqiang; Cliffe, Matthew J., et al. Cubic Double Perovskites Host Noncoplanar Spin Textures. 2024 10.1038/s41535-024-00650-6
- Schimming, Cody Dylan; Reichhardt, Cynthia Jane; Reichhardt, Charles. Active Nematic Ratchet in Asymmetric Obstacle Arrays. 2024 10.1103/PhysRevE.109.064602
- Estrada Santos, Javier Andres; Marcato, Agnese; Kang, Qinjun; Mehana, Mohamed Zakaria Saad, et al. Learning a General Model of Single Phase Flow in Complex 3D Porous Media. 2024 10.1088/2632-2153/ad45af
- Schimming, Cody Dylan; Vinals, Jorge. A tensor density measure of topological charge in three dimensional nematic phases. 2024 10.1098/rspa.2023.0564
- Ortali, Giulio; Atmodimedjo, Imre; Corbetta, Alessandro; Gabbana, Alessandro. Enhancing lattice kinetic schemes for fluid dynamics with Lattice-Equivariant Neural Networks. AIAA Journal 2024 10.48550/arXiv.2405.13850
- Marcato, Agnese; Guiltinan, Eric Joseph; Viswanathan, Hari S.; O', et al. Journey over Destination: Dynamic Sensor Placement Enhances Generalization. 2024 10.1088/2632-2153/ad4e06
- Suzuki, Fumika; Shah, Syed Alamdar Hussain; Dalvit, Diego Alejandro Roberto; Arndt, Markus. Requirements for probing chiral Casimir-Polder forces in a molecular Talbot-Lau interferometer. 2024 10.1103/PhysRevResearch.6.023145
- Cerezo de la Roca, Marco Vinicio Sebastian; Nguyen, Quynh T.; Schatzki, Louis; Braccia, Paolo, et al. Theory for Equivariant Quantum Neural Networks. 2024 10.1103/PRXQuantum.5.020328
- Stanek, L. J.; Kononov, A.; Hansen, S. B.; Haines, Brian Michael, et al. Review of the Second Charged-Particle Transport Coefficient Code Comparison Workshop. 2024 10.1063/5.0198155
- Parker, Robert Brunato; Bugosen Tannous, Sergio Ivan; Coffrin, Carleton James. Applications of lifted nonlinear cuts to convex relaxations of AC power flow equations. IEEE Power Engineering Letters 2024 10.48550/arXiv.2404.17541
- Cerezo de la Roca, Marco Vinicio Sebastian; Larocca, Martin; Thanasilp, Supanut; Wang, Samson, et al. A Review of Barren Plateaus in Variational Quantum Computing. Nature Review Physics 2024 10.48550/arXiv.2405.00781
- Wang, Amanda; Bushick, Kyle; Pant, Nick; Lee, Woncheol, et al. Electron mobility of SnO2 from first principles. Applied Physics Letters 2024 10.1063/5.0198885
- White, Alexander James; Craven, Galen Thomas; Sharma, Vidushi; Collins, Lee A.. Optical and Transport Properties of Plasma Mixtures from Ab Initio Molecular Dynamics. 2024 10.1063/5.0198003
- Forde, Aaron Arthur; Maity, Sayan; Freixas, Victor M.; Fernandez-Alberti, Sebastian, et al. Stabilization of Charge-Transfer Excited States in Biological Systems: A Computational Focus on the Special Pair in Photosystem II Reaction Centers. 2024 10.1021/acs.jpclett.4c00362
- Davis, Megan Christina; de Melo Kort-Kamp, Wilton Junior; Gonzales, Ivana; Holby, Edward F.. Design of Amine-Functionalized Materials for Direct Air Capture Using Integrated High-Throughput Calculations and Machine Learning. Journal of the American Chemical Society 2024 10.48550/arXiv.2410.13982
- Allen, Alice Elisabeth Anastasia; Csanyi, Gabor. Towards Transferable Empirical Valence Bonds: Making Classical Force Fields Reactive. 2024 10.1063/5.0196952
- Cerezo de la Roca, Marco Vinicio Sebastian; Garcia-Martin, Diego; Larocca, Martin. Effects of quantum noise on the overparametrization of quantum neural networks. 2024 10.1103/PhysRevResearch.6.013295
- Tovar, Eric Joseph; Guermond, Jean-Luc; Maier, Matthias. A HIGH-ORDER EXPLICIT RUNGE-KUTTA APPROXIMATION TECHNIQUE FOR THE SHALLOW WATER EQUATIONS. Journal not decided yet 2024 10.48550/arXiv.2403.17123
- Tüysüz, Cenk; Jayakumar, Abhijith; Coffrin, Carleton James; Vuffray, Marc Denis, et al. Learning response functions of analog quantum computers: case study on neutral-atom and superconducting programmable platforms. Nature Communications 2024
- Sinitsyn, Nikolai; Sadhasivam, Vijay; Suzuki, Fumika. Nonadiabatic transitions during passage near critical point. 2024 10.1063/5.0191933
- Ecke, Robert Everett. The Center for Nonlinear Studies: A personal history. Chaos 2024 10.1063/5.0204698
- Watrous, Alexandria G.; Davis, Megan Christina; Fortenberry, Ryan C.. Performance of EOM-CCSD(T)(a)∗-Based Quartic Force Fields in Computing Fundamental, Anharmonic Vibrational Frequencies of Molecular Electronically Excited States with Application to the ˜A 1A2 State of :CCH2 (Vinylidene). Journal of Physical Chemistry A 2024 10.1021/acs.jpca.3c08168
- Pareek, Parikshit; Jayakumar, Abhijith; Coffrin, Carleton James; Misra, Sidhant. Demystifying Quantum Power Flow: Unveiling the Limits of Practical Quantum Advantage. Nature Energy 2024 10.48550/arXiv.2402.08617
- Cerezo de la Roca, Marco Vinicio Sebastian; Schatzki, Louis; Larocca, Martin; Sauvage, Frederic Antoine. Theoretical Guarantees for Sn-Equivariant Quantum Neural Networks. 2024 10.1038/s41534-024-00804-1
- Tran, Brian Kha; Southworth, Benjamin Scott; Buvoli, Tommaso. Order Conditions for Nonlinearly Partitioned Runge-Kutta Methods. SIAM Journal on Numerical Analysis 2024 10.48550/arXiv.2401.12427
- Forde, Aaron Arthur; Thomas, Salim; Peterson, Reed; Kilin, Dmitri S., et al. Impurity Induced Confinement Effects in Size-Separated Mn-Doped CsPbCl3 Nanocrystals. Physical Review Materials 2024 10.1103/PhysRevMaterials.8.066001
- Schimming, Cody Dylan; Reichhardt, Cynthia Jane; Reichhardt, Charles. Vortex Lattices in Active Nematics with Periodic Obstacle Arrays. 2024 10.1103/PhysRevLett.132.018301
- Lane, Harry; Zhang, Hao; Dahlbom, David; Quinn, Sam, et al. Kernel Polynomial Method for Linear Spin Wave Theory. SciPost Physics 2024 10.48550/arXiv.2312.08349
- Forde, Aaron Arthur; Tretiak, Sergei; Neukirch, Amanda J.. Dielectric Screening and Charge-Transfer in 2D Lead-Halide Perovskites for Reduced Exciton Binding Energies. 2023 10.1021/acs.nanolett.3c03320
- Harmon, Jake Joseph; Tokareva, Svetlana; Zlotnik, Anatoly V.; Swart, Pieter Johan. Adaptive Uncertainty Quantification for Stochastic Hyperbolic Conservation Laws. SIAM/ASA Journal on Uncertainty Quantification 2023 10.48550/arXiv.2401.12880
- Shah, Syed Alamdar Hussain; Clark, Michael Robert; Zyss, Joseph; Sukharev, Maxim, et al. Interplay of gain and loss in arrays of nonlinear plasmonic nanoparticles toward parametric downconversion and amplification. Optics Letters 2023 10.48550/arXiv.2312.06897
- Pachalieva, Aleksandra Atanasova; Hyman, Jeffrey De' Haven; O', et al. Learning the Factors Controlling Mineralization for Geologic Carbon Sequestration. Geoscience Frontiers 2023 10.48550/arXiv.2312.13451
- Cerezo de la Roca, Marco Vinicio Sebastian; Larocca, Martin; Garcia Martin, Diego; Diaz, Nahuel Luciano, et al. Does provable absence of barren plateaus imply classical simulability? Or, why we need to rethink variational quantum computing. Quantum Machine Intelligence 2023 10.48550/arXiv.2312.09121
- Chen, Renai; Gibson, Tammie Renee; Craven, Galen Thomas. Molecular heat transport across an oscillating temperature gradient. Journal of Chemical Physics 2023 10.48550/arXiv.2404.12579
- Wierichs, David ); East, Richard ); Cerezo de la Roca, Marco Vinicio Sebastian; Larocca, Martin, et al. Symmetric derivatives of parametrized quantum circuits. Physical Review X Quantum 2023 10.48550/arXiv.2312.06752
- Parker, Robert Brunato; Nicholson, Bethany L.; Siirola, John D.; Biegler, Lorenz T.. Reshaping block-hierarchical Pyomo models for dynamic optimization applications. 2023 10.1016/j.jprocont.2023.103113
- Harmon, Jake Joseph; Corrado, Jeremiah; Notaros, Branislav. A Refinement-by-Superposition hp-Method for H(curl)- and H(div)-Conforming Discretizations. 2023 10.1109/TAP.2023.3331574
- Suzuki, Fumika; Zurek, Wojciech Hubert. Topological defect formation in weakly first-order phase transition. Physical Review Letters 2023 10.1103/PhysRevLett.132.241601
- Brunner, James Donald; Gallegos-Graves, Laverne A.; Biondi, Thomas Christopher; Kroeger, Marie Elizabeth. Inferring microbial interactions with their environment from genomic and metagenomic data.. 2023 10.1371/journal.pcbi.1011661
- Tran, Brian Kha; Leok, Melvin. Type II Hamiltonian Lie Group Variational Integrators with Applications to Geometric Adjoint Sensitivity Analysis. IMA Journal of Numerical Analysis 2023 10.48550/arXiv.2311.03527
- Tynes, Michael Frederick; Taylor, Michael Gilbert; Janssen, Jan; Burrill, Daniel James, et al. Uncertainty and interpretability: The surprising effectiveness of molecular graphlet linear regression for organic structure property prediction. Digital Discovery 2023
- Sadhasivam, Vijay; Suzuki, Fumika; Yan, Bin; Sinitsyn, Nikolai. Dynamical phase transitions in ultracold chemistry. Nature Communications 2023
- Sorokin, Aleksei Gregory; Pachalieva, Aleksandra Atanasova; O' Malley, Daniel, et al. Computationally Efficient and Error Aware Surrogate Construction for Numerical Solutions of Subsurface Flow Through Porous Media. Advances in Water Resources 2023 10.48550/arXiv.2310.13765
- Sodwatana, Mo; Kazi, Saif Rahaman; Sundar, Kaarthik; Zlotnik, Anatoly V.. Locational Marginal Pricing of Energy in Pipeline Transport of Natural Gas and Hydrogen with Carbon Offset Incentives. IEEE Transactions on Energy Markets, Policy and Regulation 2023 10.48550/arXiv.2310.13181
- Ecke, Robert Everett; Shishkina, Olga; Zhang, Xuan; Reiter, Philipp. Wall modes and the transition to bulk convection in rotating Rayleigh-Bénard convection. Physical Review Fluids 2023 10.48550/arXiv.2310.19044
- Pachalieva, Aleksandra Atanasova; Sweeney, Matthew Ryan; Viswanathan, Hari S.; Stein, Emily, et al. Impact of artificial topological changes on flow and transport through fractured media due to mesh resolution. 2023 10.1007/s10596-023-10253-y
- Cerezo de la Roca, Marco Vinicio Sebastian; Diaz, Nahuel Luciano; Kazi, Sujay; Garcia Martin, Diego, et al. Showcasing a Barren Plateau Theory Beyond the Dynamical Lie Algebra. Physical Review Letters 2023 10.48550/arXiv.2310.11505
- Chen, Renai; Dinpajooh, Mohammadhasan; Nitzan, Abraham. Quantum bath augmented stochastic nonequilibrium atomistic simulations for molecular heat conduction. 2023 10.1063/5.0168117
- Garrett, Noah R.; Davis, Megan Christina; Fortenberry, Ryan C.. DFT+F12 QFFs for Cost Effective Rovibrational Spectral Predictions of Ground and Excited Electronic States. Journal of Computational Chemistry 2023 10.1021/acs.jctc.3c01179
- Reichert, Moritz; Winteler, Christian; Korobkin, Oleg; Arcones, Almudena, et al. The nuclear reaction network WinNet. 2023 10.3847/1538-4365/acf033
- Forde, Aaron Arthur; Evans, Amanda Christine; Nie, Wanyi; Tretiak, Sergei, et al. Molecular Properties Controlling Chirality Transfer to Halide Perovskite: Computational Insights. 2023 10.1039/D3TC02248J
- Mallela, Abhishek; Lin, Yen Ting; Hlavacek, William Scott. Differential contagiousness of respiratory disease across the United States. 2023 10.1016/j.epidem.2023.100718
- Zhang, Xiaoyu; Chioar, Ioan-Augustin; Fitez, Grant; Hurben, Anthony, et al. Artificial Magnetic Tripod Ice. 2023 10.1103/PhysRevLett.131.126701
- Mora Perez, Carlos Adrian; Prezhdo, Oleg V.; Menachekanian, Sevan; Pennathur, Anuj K., et al. Phenol as a Tethering Group to Gold Surfaces: Stark Response and Comparison to Benzenethiol. 2023 10.1021/acs.jpclett.3c02058
- Saccone, Michael Douglas; Caravelli, Francesco. Complex field reversal dynamics in nanomagnetic systems. 2023 10.1098/rspa.2023.0097
- Cerezo de la Roca, Marco Vinicio Sebastian; Ragone, Michael; Bakalov, Bojko; Larocca, Martin, et al. A Unified Theory of Barren Plateaus for Deep Parametrized Quantum Circuits. Nature Physics 2023
- Chen, Renai; Gibson, Tammie Renee; Craven, Galen Thomas. Energy transport between heat baths with oscillating temperatures. 2023 10.1103/PhysRevE.108.024148
- Piryatinski, Andrei; Bittner, Eric R.; Shah, Syed Alamdar Hussain; Li, Hao, et al. Correlated noise enhances coherence and fidelity in coupled qubits. Philosophical Magazine 2023 10.48550/arXiv.2308.00841
- Shah, Syed Alamdar Hussain; Li, Hao; Bittner, Eric R; Silva, Carlos, et al. QuDPy: A Python-based Tool For Computing Ultrafast Non-linear Optical Responses. 2023 10.1016/j.cpc.2023.108891
- Saccone, Michael Douglas; Van den Berg, Arjen; Harding, Edward; Singh, Shobna, et al. Exploring the phases of 3D artificial spin ice: From Coulomb phase to magnetic monopole crystal. 2023 10.1038/s42005-023-01338-2
- Marcato, Agnese; Estrada Santos, Javier Andres; Liu, Chaoyue; Boccardo, Gianluca, et al. Modeling the 4D discharge of lithium-ion batteries with a multiscale time-dependent deep learning framework. 2023 10.1016/j.ensm.2023.102927
- Parker, Robert Brunato; Nicholson, Bethany L.; Siirola, John D.; Biegler, Lorenz T.. Applications of the Dulmage-Mendelsohn decomposition to debugging nonlinear optimization problems. 2023 10.1016/j.compchemeng.2023.108383
- Dahlbom, David; Zhang, Hao; Laraib, Zoha; Pajerowski, Daniel M., et al. Renormalized Classical Theory of Quantum Magnets. Physical Review Letters 2023 10.48550/arXiv.2304.03874
- Sharma, Vidushi; Collins, Lee A.; White, Alexander James. Stochastic and Mixed Density Functional Theory within the projector augmented wave formalism for the simulation of warm dense matter. 2023 10.1103/PhysRevE.108.L023201
- Schimming, Cody Dylan; Reichhardt, Cynthia Jane; Reichhardt, Charles. Friction mediated phase transition in confined active nematics. 2023 10.1103/PhysRevE.108.L012602
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