Michael V. Pak
University of Illinois at Urbana–Champaign
40 Papers
190 Citations
Michael V. Pak is an academic researcher from University of Illinois at Urbana–Champaign. The author has contributed to research in topics: Density functional theory & Wave function. The author has an hindex of 24, co-authored 39 publications. Previous affiliations of Michael V. Pak include Pennsylvania State University & University of Tübingen.
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Papers
Is the Accuracy of Density Functional Theory for Atomization Energies and Densities in Bonding Regions Correlated
TL;DR: Analysis of electron densities in bonding regions is found to be important for the evaluation of functionals for chemical systems and for hybrid generalized gradient approximation functionals developed since the year 2000.
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Development of a practical multicomponent density functional for electron-proton correlation to produce accurate proton densities.
TL;DR: An electron-proton correlation functional, epc17, is derived analogously to the Colle-Salvetti formalism for electron correlation and is implemented within the nuclear-electronic orbital (NEO) framework.
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Application of the nuclear–electronic orbital method to hydrogen transfer systems: multiple centers and multiconfigurational wavefunctions
Michael V. Pak,Chet Swalina,Simon P. Webb,Sharon Hammes-Schiffer +3 more
- 13 Sep 2004
TL;DR: In this paper, the current status of the recently developed nuclear-electronic orbital (NEO) approach is summarized, and the application of this approach to hydrogen tunneling systems is explored.
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Analysis of the nuclear-electronic orbital method for model hydrogen transfer systems.
TL;DR: Analyses of technical issues pertaining to flexibility of the basis set to describe both single and double well proton potential energy surfaces, linear dependency of the hydrogen basis functions, multiple minima in the basis function center optimization, convergence of the number of hydrogen basis function centers, and basis set superposition error are presented.
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Calculation of the positron annihilation rate in PsH with the positronic extension of the explicitly correlated nuclear-electronic orbital method.
TL;DR: The results suggest that qualitatively accurate positron annihilation rates can be calculated treating only electron-positron correlation explicitly, leading to significant computational savings by neglecting electron-electron dynamical correlation.
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