scholarly journals A CCSD(T)-Based 4-Body Potential for Water

2021 ◽  
pp. 10318-10324
Author(s):  
Apurba Nandi ◽  
Chen Qu ◽  
Paul L. Houston ◽  
Riccardo Conte ◽  
Qi Yu ◽  
...  
Keyword(s):  
Body Potential

Projected Hartree-Fock states for Ne and Si using a realistic two-body potential

1968 ◽  
Vol 111 (1) ◽  
pp. 353-359
Author(s):  
A STAMP ◽  
M SPENCER
Keyword(s):  
Fock States ◽  
Hartree Fock ◽  
Body Potential

Data-Driven Many-Body Models with Chemical Accuracy for CH4/H2O Mixtures

2020 ◽  
Author(s):  
Marc Riera ◽  
Alan Hirales ◽  
Raja Ghosh ◽  
Francesco Paesani
Keyword(s):  
Liquid Phase ◽  
Quantitative Description ◽  
Liquid Mixtures ◽  
Many Body ◽  
Energy Functions ◽  
Potential Energy Functions ◽  
Dynamics Simulations ◽  
Body Potential ◽  
Small Clusters ◽  
Many Body Interactions

<div> <div> <div> <p>Many-body potential energy functions (PEFs) based on the TTM-nrg and MB-nrg theoretical/computational frameworks are developed from coupled cluster reference data for neat methane and mixed methane/water systems. It is shown that that the MB-nrg PEFs achieve subchemical accuracy in the representation of individual many-body effects in small clusters and enables predictive simulations from the gas to the liquid phase. Analysis of structural properties calculated from molecular dynamics simulations of liquid methane and methane/water mixtures using both TTM-nrg and MB-nrg PEFs indicates that, while accounting for polarization effects is important for a correct description of many-body interactions in the liquid phase, an accurate representation of short-range interactions, as provided by the MB-nrg PEFs, is necessary for a quantitative description of the local solvation structure in liquid mixtures. </p> </div> </div> </div>

scholarly journals The phase diagram of carbon dioxide from correlation functions and a many-body potential

2021 ◽  
Vol 155 (2) ◽  
pp. 024503
Author(s):  
Amanda A. Chen ◽  
Alexandria Do ◽  
Tod A. Pascal
Keyword(s):  
Carbon Dioxide ◽  
Phase Diagram ◽  
Correlation Functions ◽  
Many Body ◽  
Body Potential

scholarly journals Extended analytical formulae for the perturbed Keplerian motion under low-thrust acceleration and orbital perturbations

2021 ◽  
Vol 133 (3) ◽  
Author(s):  
Marilena Di Carlo ◽  
Simão da Graça Marto ◽  
Massimiliano Vasile
Keyword(s):  
Gravitational Perturbation ◽  
Low Thrust ◽  
Orbital Elements ◽  
Third Body ◽  
The Third ◽  
Orbital Perturbations ◽  
Analytical Formulae ◽  
Numerical Orbit ◽  
Body Potential

AbstractThis paper presents a collection of analytical formulae that can be used in the long-term propagation of the motion of a spacecraft subject to low-thrust acceleration and orbital perturbations. The paper considers accelerations due to: a low-thrust profile following an inverse square law, gravity perturbations due to the central body gravity field and the third-body gravitational perturbation. The analytical formulae are expressed in terms of non-singular equinoctial elements. The formulae for the third-body gravitational perturbation have been obtained starting from equations for the third-body potential already available in the literature. However, the final analytical formulae for the variation of the equinoctial orbital elements are a novel derivation. The results are validated, for different orbital regimes, using high-precision numerical orbit propagators.

scholarly journals Crystallization to the Square Lattice for a Two-Body Potential

2021 ◽  
Author(s):  
Laurent Bétermin ◽  
Lucia De Luca ◽  
Mircea Petrache
Keyword(s):  
Square Lattice ◽  
Body Potential

scholarly journals $$\hbox {Ag}_{m} \hbox {Rh}_n$$ clusters with $$m+n\le 55$$

2021 ◽  
Vol 140 (4) ◽  
Author(s):  
Nicolas Louis ◽  
Stephan Kohaut ◽  
Michael Springborg
Keyword(s):  
Genetic Algorithms ◽  
Structure Optimization ◽  
Structural Similarity ◽  
Similarity Function ◽  
Many Body ◽  
Coordination Numbers ◽  
Energetic Properties ◽  
Ag Clusters ◽  
Body Potential ◽  
Mixed Clusters

AbstractUsing a combination of genetic algorithms for the unbiased structure optimization and a Gupta many-body potential for the calculation of the energetic properties of a given structure, we determine the putative total-energy minima for all $$\hbox {Ag}_{m} \hbox {Rh}_n$$ Ag m Rh n clusters with a total number of atoms $$m+n$$ m + n up to 55. Subsequently, we use various descriptors to analyze the obtained structural and energetic properties. With the help of a similarity function, we show that the pure Ag and Rh clusters are structurally similar for sizes up to around 20 atoms. The same approach gives that the mixed clusters tend to possess a larger structural similarity with the pure Rh clusters than with the pure Ag clusters. However, for clusters with $$m\simeq n\ge 25$$ m ≃ n ≥ 25 , other structures dominate. The effective coordination numbers for the Ag and Rh atoms as well as the radial distributions of those atoms indicate that there is a tendency towards segregation with Rh atoms forming an inner part and the Ag atoms forming a shell. Only few clusters, all with a fairly large total number of atoms, are found to be particularly stable.

scholarly journals One-body potential theory of molecules and solids modified semiempirically for electron correlation

2010 ◽  
Vol 374 (46) ◽  
pp. 4724-4726 ◽  
Author(s):  
N.H. March
Keyword(s):  
Potential Theory ◽  
Electron Correlation ◽  
Body Potential
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