Pfaffian pairing and backflow wave functions for electronic structure quantum Monte Carlo methods

Autor: Bajdich, M., Mitas, L., Wagner, L. K., Schmidt, K. E.

We investigate pfaffian trial wave functions with singlet and triplet pair orbitals by quantum Monte Carlo methods. We present mathematical identities and the key algebraic properties necessary for efficient evaluation of pfaffians. Following upon ou

Externí odkaz: http://arxiv.org/abs/cond-mat/0610850

Prediction of Feasibility of Polaronic OER on the (110) Surface of Rutile TiO 2 .

Autor: Pada Sarker H; Liquid Sunlight Alliance (LiSA), California Institute of Technology, Pasadena, CA, 91125, USA.; Department of Chemical Engineering, Stanford University, 43 Via Ortega, Stanford, CA, 94305, USA.; SUNCAT Center for Interface Science and Catalysis, SLAC National Accelerator Laboratory, 2575 Sand Hill Road, Menlo Park, CA, 94025, USA., Abild-Pedersen F; Liquid Sunlight Alliance (LiSA), California Institute of Technology, Pasadena, CA, 91125, USA.; SUNCAT Center for Interface Science and Catalysis, SLAC National Accelerator Laboratory, 2575 Sand Hill Road, Menlo Park, CA, 94025, USA., Bajdich M; Liquid Sunlight Alliance (LiSA), California Institute of Technology, Pasadena, CA, 91125, USA.; SUNCAT Center for Interface Science and Catalysis, SLAC National Accelerator Laboratory, 2575 Sand Hill Road, Menlo Park, CA, 94025, USA.

Publikováno v: Chemphyschem : a European journal of chemical physics and physical chemistry [Chemphyschem] 2024 Jun 03; Vol. 25 (11), pp. e202400523.

Tuning Two-Dimensional Phthalocyanine Dual Site Metal-Organic Framework Catalysts for the Oxygen Reduction Reaction.

Autor: Wei L; Department of Chemical Engineering, Stanford University, Stanford, California 94305, United States.; SUNCAT Center for Interface Science and Catalysis, SLAC National Accelerator Laboratory, Menlo Park, California 94025, United States., Hossain MD; Department of Chemical Engineering, Stanford University, Stanford, California 94305, United States.; SUNCAT Center for Interface Science and Catalysis, SLAC National Accelerator Laboratory, Menlo Park, California 94025, United States., Chen G; Department of Materials Science and Engineering, Stanford University, Stanford, California 94305, United States., Kamat GA; Department of Chemical Engineering, Stanford University, Stanford, California 94305, United States.; SUNCAT Center for Interface Science and Catalysis, SLAC National Accelerator Laboratory, Menlo Park, California 94025, United States., Kreider ME; Department of Chemical Engineering, Stanford University, Stanford, California 94305, United States.; SUNCAT Center for Interface Science and Catalysis, SLAC National Accelerator Laboratory, Menlo Park, California 94025, United States., Chen J; Department of Chemical Engineering, Stanford University, Stanford, California 94305, United States.; SUNCAT Center for Interface Science and Catalysis, SLAC National Accelerator Laboratory, Menlo Park, California 94025, United States., Yan K; Department of Chemical Engineering, Stanford University, Stanford, California 94305, United States.; SUNCAT Center for Interface Science and Catalysis, SLAC National Accelerator Laboratory, Menlo Park, California 94025, United States., Bao Z; Department of Chemical Engineering, Stanford University, Stanford, California 94305, United States.; SUNCAT Center for Interface Science and Catalysis, SLAC National Accelerator Laboratory, Menlo Park, California 94025, United States., Bajdich M; SUNCAT Center for Interface Science and Catalysis, SLAC National Accelerator Laboratory, Menlo Park, California 94025, United States., Stevens MB; SUNCAT Center for Interface Science and Catalysis, SLAC National Accelerator Laboratory, Menlo Park, California 94025, United States., Jaramillo TF; Department of Chemical Engineering, Stanford University, Stanford, California 94305, United States.; SUNCAT Center for Interface Science and Catalysis, SLAC National Accelerator Laboratory, Menlo Park, California 94025, United States.

Publikováno v: Journal of the American Chemical Society [J Am Chem Soc] 2024 May 15; Vol. 146 (19), pp. 13377-13390. Date of Electronic Publication: 2024 May 06.

Synergistic effects of mixing and strain in high entropy spinel oxides for oxygen evolution reaction.

Autor: Baek J; Department of Mechanical Engineering, Stanford University, Stanford, CA, 94305, USA., Hossain MD; SUNCAT Center for Interface Science and Catalysis, Department of Chemical Engineering, Stanford University, Stanford, CA, 94305, USA.; SUNCAT Center for Interface Science and Catalysis, SLAC National Accelerator Laboratory, Menlo Park, CA, 94025, USA., Mukherjee P; Stanford Nano Shared Facilities, Stanford University, Stanford, CA, 94305, USA., Lee J; Department of Materials Science and Engineering, Stanford University, Stanford, CA, 94305, USA.; Stanford Institute for Materials and Energy Science, SLAC National Accelerator Laboratory, Menlo Park, CA, USA., Winther KT; SUNCAT Center for Interface Science and Catalysis, SLAC National Accelerator Laboratory, Menlo Park, CA, 94025, USA., Leem J; Department of Mechanical Engineering, Stanford University, Stanford, CA, 94305, USA., Jiang Y; Department of Mechanical Engineering, Stanford University, Stanford, CA, 94305, USA., Chueh WC; Department of Materials Science and Engineering, Stanford University, Stanford, CA, 94305, USA.; Stanford Institute for Materials and Energy Science, SLAC National Accelerator Laboratory, Menlo Park, CA, USA., Bajdich M; SUNCAT Center for Interface Science and Catalysis, SLAC National Accelerator Laboratory, Menlo Park, CA, 94025, USA. bajdich@slac.stanford.edu., Zheng X; Department of Mechanical Engineering, Stanford University, Stanford, CA, 94305, USA. xlzheng@stanford.edu.

Publikováno v: Nature communications [Nat Commun] 2023 Sep 23; Vol. 14 (1), pp. 5936. Date of Electronic Publication: 2023 Sep 23.

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