May: Dr Claudio Cazorla, "Density functional theory is in the air!"

May: Dr Claudio Cazorla, "Density functional theory is in the air!"

 

This review article covers the state of progress in the modeling of gas-adsorbent materials (e.g., carbon-based nanomaterials and metal organic frameworks) using advanced quantum simulation methods (i.e., density functional theory). In particular, it analyses the most fundamental physical aspects and computational challenges found in two critically important energy and sustainability fields, namely "hydrogen storage" and "carbon caputure and sequestration". Based on a comprehensive and rigorous analysis of key results reported in the last decade, the author defines a set of best modeling practices that can be of extreme utility to the novice researcher willing to specialize in those fields. Likewise, a number of interesting directions for future research are proposed to the experienced modeller.

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