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Updated: Sep 2, 2025
Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
Published on: April 8, 2020
Ground-State Properties of Metallic Solids from Ab Initio Coupled-Cluster Theory
Verena A Neufeld1, Hong-Zhou Ye1, Timothy C Berkelbach1,2
1Department of Chemistry, Columbia University, New York, New York 10027, United States.
Abstract:
Metallic solids are an enormously important class of materials, but they are a challenging target for accurate wave function-based electronic structure theories and have not been studied in great detail by such methods. Here, we use coupled-cluster theory with single and double excitations (CCSD) to study the structure of solid lithium and aluminum using optimized Gaussian basis sets. We calculate the equilibrium lattice constant, bulk modulus, and cohesive energy and compare them to experimental values, finding accuracy comparable to common density functionals. Because the quantum chemical "gold standard" CCSD(T) (CCSD with perturbative triple excitations) is inapplicable to metals in the thermodynamic limit, we test two approximate improvements to CCSD, which are found to improve the results.
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