Physics Commons^™

Quantum Mechanics & Its Broader Implications: The Von Neumann– Wigner Interpretation, Aeowyn Kendall

Computing, Mathematics and Physics Student Scholarship

Essay for PHYS 402 Quantum Mechanics

Like the popular Copenhagen Interpretation, the von Neumann-Wigner Interpretation of quantum mechanics posits that measurement causes a collapse of the wavefunction. Once observed, the wavefunction collapses from a superposition of various states to just one of the possibilities. While the Copenhagen Interpretation does not identify what constitutes a measurement, an observer, or an observation, the von Neumann-Wigner Interpretation specifies that consciousness is necessary for the measurement process to occur (we might say a reading of the measurement), and that it is consciousness itself that causes wavefunction collapse. In simple terms, the von Neumann-Wigner Interpretation …

Full Correlation In A Multiconfigurational Study Of Bimetallic Clusters : Restricted Active Space Pair-Density Functional Theory Study Of [2fe-2s] Systems, Samuel J. Stoneburner, Davide Presti, Donald G. Truhlar, Laura Gagliardi

Educator Scholarship

Iron-sulfur clusters play a variety of important roles in protein chemistry, and understanding the energetics of their spin ladders is an important part of understanding these roles. Computational modeling can offer considerable insight into such problems; however, calculations performed thus far on systems with multiple transition metals have typically either been restricted to a single-configuration representation of the density, as in Kohn-Sham theory, or been limited to correlating excitations only within an active space, as in active-space self-consistent field methods. For greater reliability, a calculation should include full correlation, i.e., not only correlation internal to the active space but also …

Beyond Density Functional Theory: The Multiconfigurational Approach To Model Heterogeneous Catalysis, Samuel J. Stoneburner, Carlo Alberto Gaggioli, Christopher J. Cramer, Laura Gagliardi

Educator Scholarship

Catalytic processes are crucially important for many practical chemical applications. Heterogeneous catalysts are especially appealing because of their high stability and the relative ease with which they may be recovered and reused. Computational modeling can play an important role in the design of more catalytically active materials through the identification of reaction mechanisms and the opportunity to assess hypothetical catalysts in silico prior to experimental verification. Kohn-Sham density functional theory (KS-DFT) is the most used method in computational catalysis because it is affordable and it gives results of reasonable accuracy in many instances. Furthermore, it can be employed in a …