ArticleJournal of chemical theory and computation2025
Periodic Implementation of the Random Phase Approximation with Numerical Atomic Orbitals and Dual Reciprocal Space Grids.
Article in Journal of chemical theory and computation, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Abstract
The random phase approximation (RPA) has emerged as a prominent first-principles method in material science, particularly to study the adsorption and chemisorption of small molecules on surfaces. However, its widespread application is hampered by its relatively high computational cost. Here, we present a well-parallelised implementation of the RPA with localized atomic orbitals and pair-atomic density fitting, which is especially suitable for studying two-dimensional systems. Through a dual
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