Published in Phys. Rev. B, 2025
Recommended citation: Y. Yang, Y. Yang, K. Chen, M. A. Morales, S. Zhang, "The two-dimensional homogeneous electron gas with symmetric dual-gate screening: exchange-correlation functional and other ground-state properties, " arXiv 2410.07445.
Published in Phys. Rev. E, 2024
Recommended citation: M. Istas, S. Jensen, Y. Yang, M. Holzmann, C. Pierleoni, D. M. Ceperley, "The liquid-liquid phase transition of hydrogen and its critical point: Analysis from ab initio simulation and a machine-learned potential " arXiv 2412.14953. https://arxiv.org/abs/2412.14953
Published in J. Chem. Phys., 2024
Recommended citation: S. Goswami, S. Jensen, Y. Yang, M. Holzmann, C. Pierleoni, D. M. Ceperley, "High temperature melting of dense molecular hydrogen from machine-learning interatomic potentials trained on quantum Monte Carlo, " arXiv 2411.15665. https://arxiv.org/abs/2411.15665
Published in Phys. Rev. Lett., 2024
Recommended citation: Y. Yang, M. A. Morales, S. Zhang, "Ferromagnetic Semimetal and Charge-Density Wave Phases of Interacting Electrons in a Honeycomb Moiré Potential, " Phys. Rev. Lett. 133, 266501 (2024). https://journals.aps.org/prl/abstract/10.1103/PhysRevLett.133.266501
Published in Phys. Rev. Lett., 2024
Recommended citation: C. Smith, Y. Chen, R. Levy, Y. Yang, M. A. Morales, S. Zhang, "Unified Variational Approach Description of Ground-State Phases of the Two-Dimensional Electron Gas, " Phys. Rev. Lett. 133, 266504 (2024). https://journals.aps.org/prl/abstract/10.1103/PhysRevLett.133.266504
Published in Phys. Rev. Lett., 2024
Recommended citation: Y. Yang, M. A. Morales, S. Zhang, "Metal-Insulator Transition in a Semiconductor Heterobilayer Model, " Phys. Rev. Lett. 132, 076503 (2024). https://journals.aps.org/prl/abstract/10.1103/PhysRevLett.132.076503
Published in Electron. Struct., 2023
Recommended citation: D. M. Ceperley, S. Jensen, Y. Yang, H. Niu, C. Pierleoni, M. Holzmann, "Training models using forces computed by stochastic electronic structure methods, " Electron. Struct. 6, 015011 (2024). https://iopscience.iop.org/article/10.1088/2516-1075/ad2eb0
Published in Cond. Matt. Phys., 2023
Recommended citation: V. Gorelov, Y. Yang, M. Ruggeri, D. M. Ceperley, C. Pierleoni, M. Holzmann, "Neutral band gap of carbon by quantum Monte Carlo methods, " Cond. Matt. Phys. 26, 33701 (2023). https://www.icmp.lviv.ua/journal/zbirnyk.115/33701/abstract.html
Published in Phys. Rev. Lett., 2023
Recommended citation: H. Niu, Y. Yang, S. Jensen, M. Holzmann, C. Pierleoni, and D. M. Ceperley, "Stable Solid Molecular Hydrogen above 900 K from a Machine-Learned Potential Trained with Diffusion Quantum Monte Carlo, " Phys. Rev. Lett. 130, 076102 (2023). https://journals.aps.org/prl/abstract/10.1103/PhysRevLett.130.076102
Published in Phys. Rev. B, 2020
We calculated the momentum distribution n(k) of BCC lithium using all-electron QMC in the grand-canonical ensemble. Kinetic sum rule from finite-size corrected n(k) agrees with thermodynamic limit to 0.1 mha/e. BFD solid - liquid difference agrees well with experiment, but the pseudopotential Compton profile is too narrow due to lack of orthogonalization with core states.
Recommended citation: Y. Yang, N. Hiraoka, K. Matsuda, M. Holzmann, D. M. Ceperley, "Quantum Monte Carlo Compton profiles of solid and liquid lithium, " Phys. Rev. B 101, 165125 (2020). https://journals.aps.org/prb/abstract/10.1103/PhysRevB.101.165125
Published in Phys. Rev. B, 2020
We facilitated the first unambigous direct observation of the renormalization factor Zkf in lithium by using QMC to validate and correct experimental Compton profile near the Fermi break, where severe smearing from resolution and final state effects denied definitive observation of the momentum discontinuity in previous studies.
Recommended citation: N. Hiraoka, Y. Yang, T. Hagiya, A. Niozu, K. Matsuda, S. Huotari, M. Holzmann and D. M. Ceperley, "Quantum Monte Carlo Compton profiles of solid and liquid lithium, " Phys. Rev. B 101, 165124 (2020). https://journals.aps.org/prb/abstract/10.1103/PhysRevB.101.165124
Published in Phys. Rev. B, 2019
We prove the leading-order scaling of the fundamental gap based on the asymptotic behavior of changes in the electronic structure factor S(k) in the long wavelength limit (k=0). We further directly calculate finite-size correction to leading and sub-leading orders using only S(k) at one system size.
Recommended citation: Y. Yang, V. Gorelov, C. Pierleoni, D. M. Ceperley, and M. Holzmann, "Electronic band gaps from Quantum Monte Carlo methods, " Phys. Rev. B 101, 085115 (2020). https://journals.aps.org/prb/abstract/10.1103/PhysRevB.101.085115
Published in Journal Physics: Condensed Matter, 2018
community code for quantum Monte Carlo methods
Recommended citation: J. Kim, et al. " QMCPACK: an open source ab initio quantum Monte Carlo package for the electronic structure of atoms, molecules and solids " J. Phys.: Condes. Matter 30, 195901 (2018). https://iopscience.iop.org/article/10.1088/1361-648X/aab9c3
Published in The Journal of Chemical Physics, 2016
We made better wavefunction for CH
Recommended citation: N. M. Tubman, Y. Yang, S. Hammes-Schiffer, and D. M. Ceperley, "Interpolated Wave Functions for Nonadiabatic Simulations with th e Fixed-Node Quantum Monte Carlo Method, " ACS Symp. Ser. 1234, Chap. 3, pp 47-61 (2016). https://aip.scitation.org/doi/10.1063/1.4931667
Published in The Journal of Chemical Physics, 2015
We simulated small (<10 e) atoms and molecules in their ground states, treating the electrons and ions on the same footing, i.e. without invoking the Born-Oppenheimer approximation.
Recommended citation: Y. Yang, I. Kylänpää, N. M. Tubman, J. T. Krogel, S. Hammes-Schiffer, and D. M. Ceperley, "How large are nonadiabatic effects in atomic and diatomic systems?, " J. Chem. Phys. 143, 124308 (2015). https://aip.scitation.org/doi/10.1063/1.4931667