Specialized computational chemistry packages have permanently reshaped the landscape of chemical and materials science by providing tools to support and guide experimental efforts and for the prediction of atomistic and electronic properties. In this regard, electronic structure packages have played a special role by using first-principle-driven methodologies to model complex chemical and materials processes. Over the past few decades, the rapid development of computing technologies and the tremendous increase in computational power have offered a unique chance to study complex transformations using sophisticated and predictive many-body techniques that describe correlated behavior of electrons in molecular and condensed phase systems at different levels of theory. In enabling these simulations, novel parallel algorithms have been able to take advantage of computational resources to address the polynomial scaling of electronic structure methods. In this paper, we briefly review the NWChem computational chemistry suite, including its history, design principles, parallel tools, current capabilities, outreach, and outlook.

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Abstract. We consider bipartite quantum systems that are described completely by a state vector |Ψ (t) and the fully deterministic Schrödinger equation. Under weak constraints and without any artificially introduced decoherence or irreversibility, the smaller of the two subsystems shows thermodynamic behaviour like relaxation into an equilibrium, maximization of entropy and the emergence of the Boltzmann energy distribution. This generic behaviour results from entanglement. PACS

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