Polarons from first principles

arXiv:2512.06176 · cond-mat.mtrl-sci, physics.app-ph, physics.comp-ph, quant-ph · Submitted 2025-12-05 · Read on arXiv

cond-mat.mtrl-sci, physics.app-ph, physics.comp-ph, quant-ph

Submitted: 2025-12-05

Updated: 2026-09-23

DOI: 10.1103/pkz4-pqhv

License: http://arxiv.org/licenses/nonexclusive-distrib/1.0/

Terminology

• Ab Initio — 135× in this paper · explained in 1 episode
• Effective Hamiltonian — 28× in this paper · explained in 2 episodes
• DFT Calculations — 22× in this paper · explained in 2 episodes
• Generalization — 12× in this paper · explained in 13 episodes
• Accuracy — 11× in this paper · explained in 1 episode
• Benchmark — 10× in this paper · explained in 2 episodes
• Diagrammatic Monte Carlo — 9× in this paper
• Unified Framework — 4× in this paper · explained in 5 episodes
• Verification — 4× in this paper · explained in 2 episodes
• Symmetry Breaking — 3× in this paper · explained in 3 episodes
• Benchmarking — 2× in this paper · explained in 3 episodes
• Core — 2× in this paper · explained in 2 episodes
• Decoupling — 2× in this paper · explained in 2 episodes
• Alignment — 1× in this paper · explained in 1 episode
• Alignment Techniques — 1× in this paper · explained in 1 episode
• Computational overhead — 1× in this paper · explained in 2 episodes
• Consistency — 1× in this paper · explained in 3 episodes
• Density Functional Theory (DFT) — 1× in this paper · explained in 2 episodes
• Entanglement — 1× in this paper · explained in 3 episodes
• Higher-order derivatives — 1× in this paper · explained in 2 episodes
• Many-Body Effects — 1× in this paper · explained in 2 episodes
• Phase Transitions — 1× in this paper · explained in 2 episodes
• Predictive Modeling — 1× in this paper · explained in 2 episodes
• Self-consistency — 1× in this paper · explained in 2 episodes
• Spin-Orbit Coupling (SOC) — 1× in this paper · explained in 3 episodes

Sources

• Extreme-Band-Gap Semiconductors with Shallow Dopants and Mobile Carriers
• Revisiting ab-initio excited state forces from many-body Green's function formalism: approximations and benchmark
• Fr\"ohlich Polarons. Lecture course including detailed theoretical derivations -- 10th edition
• Equivalence of charged and neutral density functional formulations for correcting the many-body self-interaction of polarons
• Beyond-quasiparticle transport with vertex correction: self-consistent ladder formalism for electron-phonon interactions
• Structure and dynamics of electron-phonon coupled systems using neural quantum states
• Polarons with arbitrary nonlinear electron-phonon interaction
• Automated Modeling of Polarons: Defects and Reactivity on TiO$_2$(110) Surfaces
• Novel Approach to Structural Relaxation of Materials in Optically Excited States

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