Quantum chemical calculations involving higher angular momentum basis functions significantly increase computational complexity and resource demands, presenting notable challenges for algorithm design and hardware acceleration.
Evidence for · 3
Calculation of quantum chemical two-electron integrals by applying compiler technology on GPU.
2019 · cited by 49
The paper notes that computing integrals for higher angular momentum orbitals up to g requires specialized approaches and poses challenges for computational frameworks.
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More for · 2
Introducing GPU Acceleration into the Python-Based Simulations of Chemistry Framework.
2025 · cited by 9
The study highlights the specific computational load of handling angular momentum up to g functions when evaluating two-electron repulsion integrals.
High-Performance, High-Angular-Momentum J Engine on Graphics Processing Units.
2025 · cited by 4
The article explicitly states that the efficient evaluation of electron repulsion integrals involving high-angular-momentum Gaussian basis functions is computationally challenging and causes significant performance bottlenecks.