We present a non-decomposable approximation for the non-additive non-interacting kinetic energy (NAKE) for covalent bonds based on the exact behavior of the von Weizsäcker (vW) functional in regions dominated by one orbital. This (CA) seamlessly combines the vW and the Thomas-Fermi functional with a switching function of the fragment densities constructed to satisfy exact constraints. It also makes use of ensembles and fractionally occupied spin-orbitals to yield highly accurate NAKE for stretched bonds while outperforming other standard NAKE approximations near equilibrium bond lengths. We tested the CA within Partition-Density Functional Theory (P-DFT) and demonstrated its potential to enable fast and accurate P-DFT calculations.
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http://dx.doi.org/10.1063/1.5051455 | DOI Listing |
Entropy (Basel)
December 2022
Wigner Research Centre for Physics, 1121 Budapest, Hungary.
Mathematical generalizations of the additive Boltzmann-Gibbs-Shannon entropy formula have been numerous since the 1960s. In this paper we seek an interpretation of the Rényi and Tsallis q-entropy formulas single parameter in terms of physical properties of a finite capacity heat-bath and fluctuations of temperature. Ideal gases of non-interacting particles are used as a demonstrating example.
View Article and Find Full Text PDFJ Chem Phys
October 2018
Department of Physics and Astronomy, Purdue University, 525 Northwestern Ave., West Lafayette, Indiana 47907, USA.
We present a non-decomposable approximation for the non-additive non-interacting kinetic energy (NAKE) for covalent bonds based on the exact behavior of the von Weizsäcker (vW) functional in regions dominated by one orbital. This (CA) seamlessly combines the vW and the Thomas-Fermi functional with a switching function of the fragment densities constructed to satisfy exact constraints. It also makes use of ensembles and fractionally occupied spin-orbitals to yield highly accurate NAKE for stretched bonds while outperforming other standard NAKE approximations near equilibrium bond lengths.
View Article and Find Full Text PDFBMC Med Genomics
June 2018
Biotechnology High Performance Computing Software Applications Institute, Telemedicine and Advanced Technology Research Center, U.S. Army Medical Research and Materiel Command, Fort Detrick, MD, USA.
Background: Common metabolic diseases, including type 2 diabetes, coronary artery disease, and hypertension, arise from disruptions of the body's metabolic homeostasis, with relatively strong contributions from genetic risk factors and substantial comorbidity with obesity. Although genome-wide association studies have revealed many genomic loci robustly associated with these diseases, biological interpretation of such association is challenging because of the difficulty in mapping single-nucleotide polymorphisms (SNPs) onto the underlying causal genes and pathways. Furthermore, common diseases are typically highly polygenic, and conventional single variant-based association testing does not adequately capture potentially important large-scale interaction effects between multiple genetic factors.
View Article and Find Full Text PDFElife
April 2018
Department of Molecular Cellular Biology, Harvard University, Cambridge, United States.
Natural environments feature mixtures of odorants of diverse quantities, qualities and complexities. Olfactory receptor neurons (ORNs) are the first layer in the sensory pathway and transmit the olfactory signal to higher regions of the brain. Yet, the response of ORNs to mixtures is strongly non-additive, and exhibits antagonistic interactions among odorants.
View Article and Find Full Text PDFJ Chem Phys
March 2018
Department of Physics and Astronomy, Purdue University, 525 Northwestern Ave., West Lafayette, Indiana 47907, USA.
Approximations of the non-additive non-interacting kinetic energy (NAKE) as an explicit functional of the density are the basis of several electronic structure methods that provide improved computational efficiency over standard Kohn-Sham calculations. However, within most fragment-based formalisms, there is no unique exact NAKE, making it difficult to develop general, robust approximations for it. When adjustments are made to the embedding formalisms to guarantee uniqueness, approximate functionals may be more meaningfully compared to the exact unique NAKE.
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