Density-Functional Excited-State Gradients and Nonadiabatic Couplings on a Consumer GPU from a Contraction-DAG

arXiv:2608.06536 · physics.chem-ph, cs.AR, cs.LG · Submitted 2026-08-06 · Read on arXiv

Rubén Darío Guerrero

physics.chem-ph, cs.AR, cs.LG

Submitted: 2026-08-06

Updated: 2026-08-10

Comments: 17 pages, 11 figures

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

Terminology

• Accuracy — 10× in this paper · explained in 1 episode
• Benchmark — 7× in this paper · explained in 2 episodes
• Degeneracy — 3× in this paper · explained in 4 episodes
• Consistency — 2× in this paper · explained in 3 episodes
• Generator — 2× in this paper · explained in 2 episodes
• Quantization — 2× in this paper · explained in 15 episodes
• Systematic Bias — 2× in this paper · explained in 3 episodes
• Verification — 2× in this paper · explained in 2 episodes
• Core — 1× in this paper · explained in 2 episodes
• Fixed Point — 1× in this paper · explained in 2 episodes
• Homogeneity — 1× in this paper · explained in 2 episodes

Sources

• EOM-CC Excited-State Gradients and Nonadiabatic Couplings on a Consumer GPU from a Contraction-DAG with Laplace-Transform J/K Kernels
• RECURSUM: Automated Code Generation for Recurrence Relations Exceeds Expert Optimization via LayeredCodegen

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