Ab initio theory of the many-body interaction and elastic properties of rare-gas crystals under pressure

2013 ◽  
Vol 251 (4) ◽  
pp. 774-787 ◽  
Author(s):  
V. N. Varyukhin ◽  
E. P. Troitskaya ◽  
Val. V. Chabanenko ◽  
Ie. Ie. Gorbenko ◽  
E. A. Pilipenko
Keyword(s):  
Ab Initio ◽  
Elastic Properties ◽  
Rare Gas ◽  
Many Body ◽  
Body Interaction ◽  
Ab Initio Theory ◽  
The Many

Ab initio theory of many-body interaction and cauchy relations in compressed rare-gas crystals

2011 ◽  
Vol 53 (8) ◽  
pp. 1634-1643 ◽  
Author(s):  
E. P. Troitskaya ◽  
Val. V. Chabanenko ◽  
I. V. Zhikharev ◽  
Ie. Ie. Gorbenko
Keyword(s):  
Ab Initio ◽  
Rare Gas ◽  
Many Body ◽  
Body Interaction ◽  
Ab Initio Theory ◽  
Cauchy Relations

Ab initio theory of many-body interaction and phonon frequencies of rare-gas crystals under pressure in the model of deformable atoms

2015 ◽  
Vol 57 (1) ◽  
pp. 119-130 ◽  
Author(s):  
E. P. Troitskaya ◽  
V. V. Chabanenko ◽  
Ie. Ie. Gorbenko ◽  
E. A. Pilipenko
Keyword(s):  
Ab Initio ◽  
Rare Gas ◽  
Many Body ◽  
Body Interaction ◽  
Ab Initio Theory

scholarly journals THE METHOD OF INCREMENTS — A WAVEFUNCTION-BASED AB-INITIO CORRELATION METHOD FOR SOLIDS

2007 ◽  
Vol 21 (13n14) ◽  
pp. 2204-2214 ◽  
Author(s):  
BEATE PAULUS
Keyword(s):  
Experimental Data ◽  
Ab Initio ◽  
Ground State ◽  
Infinite System ◽  
Correlation Energy ◽  
Correlation Method ◽  
Many Body ◽  
Hartree Fock ◽  
The Many ◽  
Good Agreement

The method of increments is a wavefunction-based ab initio correlation method for solids, which explicitly calculates the many-body wavefunction of the system. After a Hartree-Fock treatment of the infinite system the correlation energy of the solid is expanded in terms of localised orbitals or of a group of localised orbitals. The method of increments has been applied to a great variety of materials with a band gap, but in this paper the extension to metals is described. The application to solid mercury is presented, where we achieve very good agreement of the calculated ground-state properties with the experimental data.

Ab Initio Theory of the Equations of State for Light Rare-Gas Crystals

2019 ◽  
pp. 213-229
Author(s):  
Ievgen Ie. Gorbenko ◽  
Elena P. Troitskaya ◽  
Ekaterina A. Pilipenko ◽  
Ilya A. Verbenko ◽  
Yuriy I. Yurasov
Keyword(s):  
Ab Initio ◽  
Equations Of State ◽  
Rare Gas ◽  
Ab Initio Theory

Borinine (Borabenzene): Its Structure and Vibrational Spectrum. A Quantumchemical Study

1987 ◽  
Vol 42 (4) ◽  
pp. 352-360 ◽  
Author(s):  
Gerhard Raabe ◽  
Wolfgang Schleker ◽  
Eberhard Heyne ◽  
Jörg Fleischhauer
Keyword(s):  
Electronic Structure ◽  
Vibrational Spectrum ◽  
Ab Initio ◽  
Vibrational Spectra ◽  
Photoelectron Spectrum ◽  
High Reactivity ◽  
Basis Sets ◽  
Rare Gas ◽  
Ab Initio Theory ◽  
Semiempirical Mndo

Recently we reported the results of some semiempirical and ab initio studies in which we compared the electronic structure of the hitherto unknown borinine with those of benzene and pyridine. The results of our calculations led us to the conclusion that the elusive nature of borabenzene is caused by its high reactivity, which might at least in part be due to the pronounced σ acceptor properties of a low-lying σ* molecular orbital.We now present the results of further ab initio and semiempirical (MNDO) investigations in which we performed full geometry optimizations for the molecule using two different basis sets (STO-3G, 4-31G) and also calculated the vibrational spectra of the 10B and 11B isotopomeric borabenzene molecules at the 4-31 G level of ab initio theory and with the semiempirical MNDO method.The calculated vibrational spectrum might be helpful to the experimentalist in identifying the molecule, for example trapped in a rare gas matrix among the side products.The calculated orbital energies can be useful in identifying the molecule by means of its photoelectron spectrum.

scholarly journals Double step structure and meandering due to the many body interaction at GaN(0001) surface in N-rich conditions

2011 ◽  
Vol 109 (2) ◽  
pp. 023515 ◽  
Author(s):  
Magdalena A. Załuska-Kotur ◽  
Filip Krzyżewski ◽  
Stanisław Krukowski
Keyword(s):  
Many Body ◽  
Double Step ◽  
Body Interaction ◽  
Step Structure ◽  
The Many

scholarly journals Resonance-Assisted Hydrogen Bond—Revisiting the Original Concept in the Context of Its Criticism in the Literature

2021 ◽  
Vol 23 (1) ◽  
pp. 233
Author(s):  
Małgorzata Domagała ◽  
Sílvia Simon and Marcin Palusiak
Keyword(s):  
Hydrogen Bond ◽  
Interaction Energy ◽  
Electron Density ◽  
Intermolecular Hydrogen Bond ◽  
Many Body ◽  
Body Interaction ◽  
The Many ◽  
Three Body ◽  
Interaction Approach ◽  
Original Concept

In the presented research, we address the original concept of resonance-assisted hydrogen bonding (RAHB) by means of the many-body interaction approach and electron density delocalization analysis. The investigated molecular patterns of RAHBs are open chains consisting of two to six molecules in which the intermolecular hydrogen bond stabilizes the complex. Non-RAHB counterparts are considered to be reference systems. The results show the influence of the neighbour monomers on the unsaturated chains in terms of the many-body interaction energy contribution. Exploring the relation between the energy parameters and the growing number of molecules in the chain, we give an explicit extrapolation of the interaction energy and its components in the infinite chain. Electron delocalization within chain motifs has been analysed from three different points of view: three-body delocalization between C=C-C, two-body hydrogen bond delocalization indices and also between fragments (monomers). A many-body contribution to the interaction energy as well as electron density helps to establish the assistance of resonance in the strength of hydrogen bonds upon the formation of the present molecular chains. The direct relation between interaction energy and delocalization supports the original concept, and refutes some of the criticisms of the RAHB idea.

scholarly journals Static and Dynamic Statistical Correlations in Water: Comparison of Classical Ab Initio Molecular Dynamics at Elevated Temperature With Path Integral Simulations at Ambient Temperature

2022 ◽  
Author(s):  
Chenghan Li ◽  
Francesco Paesani ◽  
Gregory A. Voth
Keyword(s):  
Molecular Dynamics ◽  
Elevated Temperature ◽  
Ambient Temperature ◽  
Ab Initio ◽  
Density Functional ◽  
Ab Initio Molecular Dynamics ◽  
Many Body ◽  
Statistical Correlations ◽  
Higher Temperature ◽  
The Many

It is a common practice in ab initio molecular dynamics (AIMD) simulations of water to use an elevated temperature to overcome the over-structuring and slow diffusion predicted by most current density functional theory (DFT) models. The simulation results obtained in this distinct thermodynamic state are then compared with experimental data at ambient temperature based on the rationale that a higher temperature effectively recovers nuclear quantum effects (NQEs) that are missing in the classical AIMD simulations. In this work, we systematically examine the foundation of this assumption for several DFT models as well as for the many-body MB-pol model. We find for the cases studied that a higher temperature does not correctly mimic NQEs at room temperature, which is especially manifest in significantly different three-molecule correlations as well as hydrogen bond dynamics. In many of these cases, the effects of NQEs are the opposite of the effects of carrying out the simulations at an elevated temperature.

Reconciliation of ab initio theory and experimental elastic properties of Al2O3

2004 ◽  
Vol 85 (3) ◽  
pp. 392-394 ◽  
Author(s):  
J. R. Gladden ◽  
Jin H. So ◽  
J. D. Maynard ◽  
P. W. Saxe ◽  
Y. Le Page
Keyword(s):  
Ab Initio ◽  
Elastic Properties ◽  
Ab Initio Theory
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