Articlenpj computational materials2025
Atomistic simulations of out-of-equilibrium quantum nuclear dynamics.
Article in npj computational materials, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 3 papers.
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The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
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Who cites it
3 citing papers in PubMed.
- Laser-driven ferroelectricity in SrTiONature communications · 2026Article
- Exploring charge density waves in two-dimensional NbSenpj computational materials · 2026Article
- Nonequilibrium quantum dynamics in SrTiOScience advances · 2025Article
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Authors and funding
4 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
The rapid advancements in ultrafast laser technology have paved the way for pumping and probing the out-of-equilibrium dynamics of nuclei in crystals. However, interpreting these experiments is extremely challenging due to the complex nonlinear responses in systems where lattice excitations interact, particularly in crystals composed of light atoms or at low temperatures where the quantum nature of ions becomes significant. In this work, we address the nonequilibrium quantum ionic dynamics from first principles. Our approach is general and can be applied to simulate any crystal, in combination with a first-principles treatment of electrons or external machine-learning potentials. It is implemented by leveraging the nonequilibrium time-dependent self-consistent harmonic approximation (TD-SCHA), with a stable, energy-conserving, correlated stochastic integration scheme that achieves an accuracy of
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