Unusual energy shifts in resonant photoemission spectra of organic model molecules
We study the electronic structure of zinc phthalocyanine (ZnPc) and 1,4-octa-decyl substituted zinc phthalocyanine [(Dec)8PcZn] thin films (~6–15 nm) using resonant photoemission spec...
We study the electronic structure of zinc phthalocyanine (ZnPc) and 1,4-octa-decyl substituted zinc phthalocyanine [(Dec)8PcZn] thin films (~6–15 nm) using resonant photoemission spec...
Proton diffusion pathways and rates in Y-doped BaZrO3 solid oxide electrolyte from quantum mechanics
We carried out quantum mechanical calculations (Perdew-Becke-Ernzerhof flavor of density functional theory) on 12.5% Y-doped BaZrO3 (BYZ) periodic structures to obtain energy barriers for intraoctahed...
We carried out quantum mechanical calculations (Perdew-Becke-Ernzerhof flavor of density functional theory) on 12.5% Y-doped BaZrO3 (BYZ) periodic structures to obtain energy barriers for intraoctahed...
Faster strain fluctuation methods through partial volume updates
J. Chem. Phys. 130, 194706 (2009); doi:10.1063/1.3122383
Published 19 May 2009
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Elastic systems that are spatially heterogeneous in their mechanical response pose special challenges for molecular simulations. Standard methods for sampling thermal fluctuations of a system's size and shape proceed through a series of homogeneous deformations, whose magnitudes can be severely restricted by its stiffest parts. Here we present a Monte Carlo algorithm designed to circumvent this difficulty, which can be prohibitive in many systems of modern interest. By deforming randomly selected subvolumes alone, it naturally distributes the amplitude of spontaneous elastic fluctuations according to intrinsic heterogeneity. We describe in detail implementations of such “slice moves” that are consistent with detailed balance. Their practical application is illustrated for crystals of two-dimensional hard disks and random networks of cross-linked polymers.
©2009 American Institute of Physics
| History: | Received 13 October 2008; accepted 31 March 2009; published 19 May 2009 |
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http://link.aip.org/link/?JCPSA6/130/194706/1 |
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