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I disagree with the statement by Tyberius that: "Bond order isn't terribly useful to a computationalist directly; however, it can be invaluable for translating Quantum Mechanical results into a framework thats readily understood by experimentalists.". Bond order quantifies the number of electrons that are shared (technically, 'dressed exchanged') ...


4

To answer your first question: the theory has certainly been worked out in some detail. The most accurate approach (a) would involve a quantum transport calculation in the non-equilibrium Green function formalism, describing the tip (L) and the sample (R) as semi-infinite leads, connected by a central region (C), and using the Meir-Wingreen formula to ...


2

Since you are interested in quantum simulation, I would actually suggest reading Feynman and Hibbs Quantum Mechanics and Path Integrals. It is very cheap which is a big plus and also remarkably readable as everything Feynman wrote is. Even though the book would be considered advanced because path integrals are considered advanced, much of what the book does ...


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