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2024 Publications
- Kazi, Sujay (New York University) ; Cerezo de la Roca, Marco Vinicio Sebastian (CCS-3: INFORMATION SCIENCES) (cerezo@lanl.gov) ; Larocca, Martin (T-4: PHYS OF CONDENSED MATTER & COMPLEX SYS) (larocca@lanl.gov) , et al. Lie algebras for quantum approximate optimization algorithm ansatze. PRX Quantum 2024
- Cerezo de la Roca, Marco Vinicio Sebastian (CCS-3: INFORMATION SCIENCES) (cerezo@lanl.gov) ; West, Maxwell Terrence (T-4: PHYS OF CONDENSED MATTER) ; Mele, Antonio (T-4: PHYS OF CONDENSED MATTER) ; Larocca, Martin (T-4: PHYS OF CONDENSED MATTER) (larocca@lanl.gov). Random ensembles of symplectic and unitary states are indistinguishable. Quantum 2024 10.48550/arXiv.2409.16500
- Clark, Michael Robert; Shah, Syed Alamdar Hussain; Piryatinski, Andrei; Sukharev, Maxim. Harnessing Complexity: Nonlinear Optical Phenomena in L-Shapes, Nanocrescents, and Split-Ring Resonators. The Journal of Chemical Physics 2024 10.1063/5.0220079
- 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
- Chen, Renai; Craven, Galen. The effect of temperature oscillations on
energy storage rectification in harmonic
systems. Journal of Physics: Condensed Matter 2024 10.1088/1361-648X/ad5d40
- 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 10.48550/arXiv.2407.06290
- Chen, Renai; Gibson, Tammie; Craven, Galen. Molecular heat transport across a time-periodic temperature
gradient. The Journal of Chemical Physics 2024 10.1063/5.0204819
- 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. Physical Review Research 2024 10.1103/PhysRevResearch.6.023145
- Stanek, L. J.; Kononov, A. ; Hansen, S. B.; Haines, Brian Michael, et al. Review of the Second Charged-Particle Transport Coefficient Code Comparison Workshop. Physics of Plasmas 2024 10.1063/5.0198155
- Cerezo de la Roca, Marco Vinicio Sebastian (CCS-3: INFORMATION SCIENCES) (cerezo@lanl.gov) ; Larocca, Martin (T-4: PHYS OF CONDENSED MATTER & COMPLEX SYS) (larocca@lanl.gov) ; Thanasilp, Supanut (École Polytechnique Fédérale de Lausanne) ; Wang, Samson (California Institute of Technology) , et al. A Review of Barren Plateaus in Variational Quantum Computing. Nature Review Physics 2024
- White, Alexander James; Craven, Galen Thomas; Sharma, Vidushi; Collins, Lee A.. Optical and Transport Properties of Plasma Mixtures from Ab Initio Molecular Dynamics. Physics of Plasmas 2024 10.1063/5.0198003
- Forde, Aaron Arthur (T-1: PHYSICS AND CHEMISTRY OF MATERIALS) (aforde@lanl.gov) ; Maity, Sayan (Constructor University) ; Freixas, Victor M. (National University of Quilmes) ; Fernandez-Alberti, Sebastian (National University of Quilmes) , et al. Stabilization of Charge-Transfer Excited States in Biological Systems: A Computational Focus on the Special Pair in Photosystem II Reaction Centers. Journal of Physical Chemistry Letters 2024 10.1021/acs.jpclett.4c00362
- Davis, Megan Christina (T-1: PHYSICS AND CHEMISTRY OF MATERIALS) (megand@lanl.gov) ; de Melo Kort-Kamp, Wilton Junior (T-4: PHYS OF CONDENSED MATTER & COMPLEX SYS) (kortkamp@lanl.gov) ; Gonzales, Ivana (T-1: PHYSICS AND CHEMISTRY OF MATERIALS) (ivana@lanl.gov) ; Holby, Edward F. (T-4: PHYS OF CONDENSED MATTER & COMPLEX SYS) (holby@lanl.gov). Design of Amine-Functionalized Materials for Direct Air Capture Using Integrated High-Throughput Calculations and Machine Learning. Journal of the American Chemical Society 2024
- Watrous, Alexandria G. (University of Mississippi) ; Davis, Megan Christina (T-1: PHYSICS AND CHEMISTRY OF MATERIALS) (megand@lanl.gov) ; Fortenberry, Ryan C. (University of Mississippi)
. 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
- Forde, Aaron Arthur (T-1: PHYSICS AND CHEMISTRY OF MATERIALS) (aforde@lanl.gov) ; Thomas, Salim (North Dakota State University) ; Peterson, Reed (North Dakota State University) ; Kilin, Dmitri S. (North Dakota State University) , et al. Impurity Induced Confinement Effects in Size-Separated Mn-Doped CsPbCl3 Nanocrystals. Physical Review Materials 2024
- Lane, Harry (University of St Andrews) ; Zhang, Hao (T-4: PHYS OF CONDENSED MATTER & COMPLEX SYS) (zhang_h@lanl.gov) ; Dahlbom, David (Oak Ridge National Laboratory) ; Quinn, Sam (Georgia Institute of Technology) , et al. Kernel Polynomial Method for Linear Spin Wave Theory. SciPost Physics 2024
- Paddison, Joseph A. M.; Zhang, Hao; Yan, Jiaqiang; Cliffe, Matthew J., et al. Cubic Double Perovskites Host Noncoplanar Spin Textures. Quantum Materials 2024 10.1038/s41535-024-00650-6
- Cerezo de la Roca, Marco Vinicio Sebastian (CCS-3: INFORMATION SCIENCES) (cerezo@lanl.gov) ; Sauvage, Frederic (Quantinuum) ; Larocca, Martin (T-4: PHYS OF CONDENSED MATTER & COMPLEX SYS) (larocca@lanl.gov). Symmetric Classical Shadows. Quantum 2024
10.48550/arXiv.2408.05279
- Forde, Aaron Arthur ; Nie, Wanyi; Tretiak, Sergei; Neukirch, Amanda J. . Influence of Material Properties on Surface Chemistry Induced Circular Dichroism in Halide Perovskite: Computational Insights. Nano Letters 2024 10.1021/acs.nanolett.4c02077
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