Dresden 2017 – scientific programme

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HL: Fachverband Halbleiterphysik

HL 12: Electronic-Structure Theory: New Concepts and Developments in Density Functional Theory and Beyond - I

HL 12.8: Talk

Monday, March 20, 2017, 12:15–12:30, GER 38

Coupled-Cluster approaches for molecules and solids in the numeric atom-center orbital framework — •Tonghao Shen, Igor Ying Zhang, and Matthias Scheffler — Fritz-Haber-Institut der MPG, Berlin, DE

As a well-established and successful wave-function theory hierarchy in quantum chemistry, the coupled-cluster (CC) ansatz is attracting increasing attention in computational materials science [1]. However, compared to traditional density-functional approximations, CC approaches face much greater challenges regarding numerical implementation, bassis-set accuracy and efficiency, in particular for solids [2]. In this report, we present a highly parallel implementation of the CC approaches with singles, doubles and perturbative triples, CCSD(T), in the numeric atom-center orbital (NAO) framework. This implementation allows CCSD(T) simulations to be carried out using both cluster and periodic models in a single computational environment. Taking some popular quantum-chemistry test sets (S22, ISO34, and CYCONF), we demonstrate that CCSD(T) with correlation-consistent NAO basis sets [3] can provide accurate reference data for molecular properties. Our solid-state examples include elemental and binary crystals, as Ne (fcc), C, Si (diamond), LiF, MgO (rocksalt), and BN (zincblende).