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Gaussian time-dependent variational principle for the finite-temperature anharmonic lattice dynamics

Jae-Mo Lihm* and Cheol-Hwan Park†

  • Center for Correlated Electron Systems, Institute for Basic Science, Seoul 08826, Korea; Department of Physics and Astronomy, Seoul National University, Seoul 08826, Korea; and Center for Theoretical Physics, Seoul National University, Seoul 08826, Korea

  • *jaemo.lihm@gmail.com
  • †cheolhwan@snu.ac.kr

Enhanced oxygen evolution of NiN4-graphene by small metal clusters: A DFT study

Xilin Zhang, Xinru Cheng, Qingfang Chang, and Yanxing Zhang

Physica B: Condensed Matter 726 418273 (2026)

Symmetry-Broken Ground State and Phonon-Mediated Superconductivity in Kagome CsV3Sb5

Manex Alkorta, Martin Gutierrez-Amigo, Đorđe Dangić, Chunyu Mark Guo, Philip J. W. Moll, Maia G. Vergniory, and Ion Errea

Phys. Rev. Lett. 136 206401 (2026)

T c Enhancement Induced by Quantum Ionic Vibrations in Compressed Stannane of P63/mmc Phase

Mi 蜜 Pang 庞, Pugeng 朴赓 Hou 侯, Mingqi 明奇 Li 李, Wenjia 文佳 Shi 史, and Yao 遥 Ma 马

Chinese Phys. Lett. 43 030714 (2026)

A Computational Revisit of the Variational Principle: Estimating Ground State Energies of the 1D Harmonic Oscillator via Python

Bikash Kumar Naik

Sch. Jo. Phs. Ed 6 43 (2025)

Clifford Circuits Augmented Time-Dependent Variational Principle

Xiangjian Qian, Jiale Huang, and Mingpu Qin

Phys. Rev. Lett. 134 150404 (2025)

Analyzing the anharmonic phonon spectrum: Self-consistent approximation and temperature-dependent effective potential methods

Lorenzo Monacelli

Phys. Rev. B 112 014109 (2025)

Optical control of the crystal structure in the bilayer nickelate superconductor La3Ni2O7 via nonlinear phononics

Shu Kamiyama, Tatsuya Kaneko, Kazuhiko Kuroki, and Masayuki Ochi

Phys. Rev. B 112 094115 (2025)

Significant impact of quantum and anharmonic effects on the structural stability and superconductivity of NbH3 at high pressures

Pugeng Hou, Yao Ma, Hui Xie, Mingqi Li, Yongmao Cai, Yuhua Shen, Xuewu Wang, and Mi Pang

Phys. Rev. B 112 104110 (2025)

Lattice thermal transport beyond the quasiparticle approximation: Nontrivial spectral competition between three- and four-phonon interactions

Yi Xia

Phys. Rev. B 112 L241201 (2025)

Lattice thermal conductivity in the anharmonic overdamped regime

Đorđe Dangić, Giovanni Caldarelli, Raffaello Bianco, Ivana Savić, and Ion Errea

Phys. Rev. B 111 104314 (2025)

Effect of quantum anharmonicity on the superconductivity of I4¯3m CH4−H3S at high pressures: A first-principles study

Pugeng Hou, Francesco Belli, Tiange Bi, Eva Zurek, and Ion Errea

Phys. Rev. B 111 144509 (2025)

A dynamic high-temperature superconductor at ambient pressure

Jianguo Si, Hao Gao, Lanting Shi, Bozhu Chen, Huanhuan Yang, Jiyu Xu, Miao Liu, and Sheng Meng

Materials Today Physics 59 101955 (2025)

Ambient pressure high temperature superconductivity in RbPH3 facilitated by ionic anharmonicity

Đorđe Dangić, Yue-Wen Fang, Tiago F.T. Cerqueira, Antonio Sanna, Trinidad Novoa, Hao Gao, Miguel A.L. Marques, and Ion Errea

Computational Materials Today 8 100043 (2025)

Anharmonic and quantum effects in Pm3̄ AlM(M = Hf, Zr)H6 under high pressure: A first-principles study

Pugeng Hou, Yao Ma, Mi Pang, Yongmao Cai, Yuhua Shen, Hui Xie, and Fubo Tian

The Journal of Chemical Physics 161 024504 (2024)

Beyond Gaussian fluctuations of quantum anharmonic nuclei

Antonio Siciliano, Lorenzo Monacelli, and Francesco Mauri

Phys. Rev. B 110 134111 (2024)

Beyond Gaussian fluctuations of quantum anharmonic nuclei: The case of rotational degrees of freedom

Antonio Siciliano, Lorenzo Monacelli, and Francesco Mauri

Phys. Rev. B 110 144101 (2024)

Electronic structure and lattice dynamics of 1T−VSe2 : Origin of the three-dimensional charge density wave

Josu Diego et al.

Phys. Rev. B 109 035133 (2024)

Bending rigidity, sound propagation and ripples in flat graphene

Unai Aseginolaza, Josu Diego, Tommaso Cea, Raffaello Bianco, Lorenzo Monacelli, Francesco Libbi, Matteo Calandra, Aitor Bergara, Francesco Mauri, and Ion Errea

Nat. Phys. 20 1288 (2024)

Large impact of phonon lineshapes on the superconductivity of solid hydrogen

Ðorđe Dangić, Lorenzo Monacelli, Raffaello Bianco, Francesco Mauri, and Ion Errea

Commun Phys 7 150 (2024)

H3Se in the I m 3 ¯ m Phase: High-Pressure Superconductor with Tc Reaching 200 K at 64 GPa Mediated by Anharmonic Phonons

Yao 遥 Ma 马, Mingqi 明奇 Li 李, Wenjia 文佳 Shi 史, Vei 伟 Wang 王, Pugeng 朴赓 Hou 侯, and Mi 蜜 Pang 庞

Chinese Phys. Lett. 41 127402 (2024)

Anharmonic phonon behavior via irreducible derivatives: Self-consistent perturbation theory and molecular dynamics

Enda Xiao and Chris A. Marianetti

Phys. Rev. B 107 094303 (2023)

Wigner Gaussian dynamics: Simulating the anharmonic and quantum ionic motion

Antonio Siciliano, Lorenzo Monacelli, Giovanni Caldarelli, and Francesco Mauri

Phys. Rev. B 107 174307 (2023)

Impact of ionic quantum fluctuations on the thermodynamic stability and superconductivity of LaBH8

Francesco Belli and Ion Errea

Phys. Rev. B 106 134509 (2022)

Quantum anharmonic enhancement of superconductivity in P63/mmc ScH6 at high pressures: A first-principles study

Pugeng Hou, Francesco Belli, Raffaello Bianco, and Ion Errea

Journal of Applied Physics 130 175902 (2021)

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