Separable dual-space Gaussian pseudopotentials
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The pseudopotential is of an analytic form that gives optimal efficiency in numerical calculations using plane waves as a basis set and is separable and has optimal decay properties in both real and Fourier space.Abstract:
We present pseudopotential coefficients for the first two rows of the Periodic Table. The pseudopotential is of an analytic form that gives optimal efficiency in numerical calculations using plane waves as a basis set. At most, seven coefficients are necessary to specify its analytic form. It is separable and has optimal decay properties in both real and Fourier space. Because of this property, the application of the nonlocal part of the pseudopotential to a wave function can be done efficiently on a grid in real space. Real space integration is much faster for large systems than ordinary multiplication in Fourier space, since it shows only quadratic scaling with respect to the size of the system. We systematically verify the high accuracy of these pseudopotentials by extensive atomic and molecular test calculations. \textcopyright{} 1996 The American Physical Society.read more
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Experimental and computational studies of the roles of MgO and Zn in talc for the selective formation of 1,3-butadiene in the conversion of ethanol
Yoshihiro Hayashi,Sohta Akiyama,Akimitsu Miyaji,Yasumasa Sekiguchi,Yasuharu Sakamoto,Akinobu Shiga,To-ru Koyama,Ken Motokura,Toshihide Baba +8 more
TL;DR: The one-step conversion of ethanol to 1,3-butadiene was performed using talc containing Zn (talc/Zn) as a catalyst and the influence of the MgO and Zn in the talc on the formation rate and selectivity were investigated.
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First principles and experimental 1H NMR signatures of solvated ions: The case of HCl(aq).
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References
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Density-functional theory of atoms and molecules
TL;DR: In this paper, a review of current studies in density functional theory and density matrix functional theory is presented, with special attention to the possible applications within chemistry, including the concept of an atom in a molecule, calculation of electronegativities from the Xα method, pressure, Gibbs-Duhem equation, Maxwell relations and stability conditions.