Machine learning model for efficient nonthermal tuning of the charge density wave in monolayer NbSe
arXiv:2505.05384 · doi:10.1021/acs.jctc.5c00959
Abstract
Understanding and controlling the charge density wave (CDW) phase diagram of transition metal dichalcogenides is a long-studied problem in condensed matter physics. However, due to complex involvement of electron and lattice degrees of freedom and pronounced anharmonicity, theoretical simulations of the CDW phase diagram at the density-functional-theory level are often numerically demanding. To reduce the computational cost of first principles modelling by orders of magnitude, we have developed an electronic free energy machine learning model for monolayer NbSe that allows changing both electronic and ionic temperatures independently. Our approach relies on a machine learning model of the electronic density of states and zero-temperature interatomic potential. This allows us to explore the CDW phase diagram of monolayer NbSe both under thermal and laser-induced nonthermal conditions. Our study provides an accurate estimate of the CDW transition temperature at low cost and can disentangle the role of hot electrons and phonons in nonthermal ultrafast melting process of the CDW phase in NbSe.
References in corpus (34)
- On representing chemical environments
- Implementation strategies in phonopy and phono3py
- Strongly enhanced charge-density-wave order in monolayer NbSe
- Characterization of collective ground states in single-layer NbSe2
- Non-adiabatic Kohn-anomaly in a doped graphene monolayer
- Classification of Charge Density Waves Based on Their Nature
- Extended Phonon Collapse and the Origin of the Charge-Density-Wave in NbSe
- Fermi Surface Nesting and the Origin of the Charge Density Wave in NbSe
- Non-thermal separation of electronic and structural orders in a persisting charge density wave
- The Stochastic Self-Consistent Harmonic Approximation: Calculating Vibrational Properties of Materials with Full Quantum and Anharmonic Effects
- Impact of lattice relaxations on phase transitions in a high-entropy alloy studied by machine-learning potentials
- Quasi-Particle Spectra, Charge-Density-Wave, Superconductivity and Electron-Phonon Coupling in 2H-NbSe2
- Second order structural phase transitions, free energy curvature, and temperature-dependent anharmonic phonons in the self-consistent harmonic approximation: theory and stochastic implementation
- Evaluation of the MACE Force Field Architecture: from Medicinal Chemistry to Materials Science
- Learning the electronic density of states in condensed matter
- Strong anharmonicity induces quantum melting of charge density wave in 2H-NbSe under pressure
- Patterns and driving forces of dimensionality-dependent charge density waves in 2H-type transition metal dichalcogenides
- Using controlled disorder to probe the interplay between charge order and superconductivity in NbSe2
- Charge Order from Orbital-dependent Coupling Evidenced by NbSe
- Critical role of the exchange interaction for the electronic structure and charge-density-wave formation in TiSe2
- Ultrafast dynamics of electrons and phonons: from the two-temperature model to the time-dependent Boltzmann equation
- Revealing the role of electrons and phonons in the ultrafast recovery of charge density wave correlations in 1-TiSe
- Mechanisms of electron-phonon coupling unraveled in momentum and time: The case of soft-phonons in TiSe
- Weak Dimensionality Dependence and Dominant Role of Ionic Fluctuations in the Charge-Density-Wave Transition of NbSe
- Efficient implementation of atom-density representations
- Ultrafast Hot Phonon Dynamics in MgB Driven by Anisotropic Electron-Phonon Coupling
- Absence of superconducting dome at the charge-density-wave quantum phase transition in 2H-NbSe2
- Ultrafast dynamics in normal and Charge Density Wave phase of 2H-NbSe2
- Electron correlations rule the phonon-driven instability in single layer TiSe
- Predicting hot-electron free energies from ground-state data
- Ab initio electron-lattice downfolding: potential energy landscapes, anharmonicity, and molecular dynamics in charge density wave materials
- Adaptive energy reference for machine-learning models of the electronic density of states
- Photo-excitation band-structure engineering of 2H-NbSe probed by time- and angle-resolved photoemission spectroscopy
- Unconventional photo-induced charge-density-wave dynamics in 2H-NbSe