Pad\'e resummation of the correlation energy from M{\o}ller-Plesset (MP) perturbation theory is not size-consistent and is therefore seldom used. We present an orbital-based Pad\'e resummation of the MP2 and MP3 self-energy operators, whose trace yields a size-consistent correlation energy. We find that damping the thi...
Kyle Bystrom, Timothy C. Berkelbach, D. Hait· 0 citations
High-accuracy molecular quantum chemistry offers a promising toolbox for applications to condensed-phase systems, but this field is difficult to enter due to its combination of topics from molecular quantum chemistry, solid-state physics, and numerical methods. Aiming to ease this transition, we present a comprehensive...
Advancing quantum information technologies requires qubits whose coherence can be precisely engineered. Among the qubit platforms in development, molecular spin qubits (MSQs) stand out for their atomic scale tunability and chemical specificity, making them powerful candidates for sensing, simulation, and information pr...
Anna Champ, Eleanor E. Mackintosh, A. Liston et al.· 0 citations
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