The many-body expansion for aqueous systems revisited: III. Hofmeister ion–water interactions

2021 ◽  
Author(s):  
Kristina M. Herman ◽  
Joseph P. Heindel ◽  
Sotiris S. Xantheas
Keyword(s):  
Water Molecules ◽  
Hofmeister Series ◽  
Aqueous Systems ◽  
Many Body ◽  
Ionic Clusters ◽  
Anions And Cations ◽  
Chaotropic Anions ◽  
The Many ◽  
Body Energy

We report a Many Body Energy (MBE) analysis of aqueous ionic clusters containing kosmotropic and chaotropic anions and cations at the two opposite ends of the Hofmeister series to quantify how these ions alter the interaction between the water molecules in their immediate surroundings.

The Many-Body Expansion for Aqueous Systems Revisited: I. Water–Water Interactions

2020 ◽  
Vol 16 (11) ◽  
pp. 6843-6855
Author(s):  
Joseph P. Heindel ◽  
Sotiris S. Xantheas
Keyword(s):  
Aqueous Systems ◽  
Many Body ◽  
The Many

A multi-layer energy-based fragment method for excited states and nonadiabatic dynamics

2019 ◽  
Vol 21 (41) ◽  
pp. 22695-22699 ◽  
Author(s):  
Wen-Kai Chen ◽  
Wei-Hai Fang ◽  
Ganglong Cui
Keyword(s):  
Excited States ◽  
Nonadiabatic Dynamics ◽  
Many Body ◽  
The Many ◽  
Body Energy ◽  
Fragment Method ◽  
Energy Expansion

We developed a multi-layer energy-based fragment (MLEBF) method within the many-body energy expansion framework.

Gaussian Wave Functions and the Many-Body Problem

1972 ◽  
Vol 50 (4) ◽  
pp. 305-311 ◽  
Author(s):  
R. L. Hall
Keyword(s):  
Bound States ◽  
Wave Functions ◽  
Permutation Symmetry ◽  
Many Body ◽  
Single Product ◽  
Gaussian Functions ◽  
Energy Expectation ◽  
The Many ◽  
Body Energy ◽  
Exact Energy

A system of identical nonrelativistic particles is considered. It is shown that the wave functions for relative motion, which have the correct permutation symmetry, must satisfy two functional equations. In the case of bosons these equations are solved for those bound states where the wave function is also in a single-product form. The only solutions are Gaussian functions. Consequently these are the only functions which can reduce the N-body energy expectation to an integral over a single variable. Furthermore, we show that our reduced two-body Hamiltonian which in general gives energy lower bounds yields the exact energy of the entire system only for the Hooke's law interaction. Neither possibility is allowed by fermions.

On the many-body theory of nuclear reactions

1968 ◽  
Vol 111 (1) ◽  
pp. 392-416 ◽  
Author(s):  
K DIETRICH ◽  
K HARA
Keyword(s):  
Nuclear Reactions ◽  
Many Body ◽  
Many Body Theory ◽  
The Many ◽  
Body Theory

Revealing the many-body interactions and valley-polarization behavior in Re-doped MoS2 monolayers

2021 ◽  
Vol 118 (11) ◽  
pp. 113101
Author(s):  
Xiaoli Zhu ◽  
Siting Ding ◽  
Lihui Li ◽  
Ying Jiang ◽  
Biyuan Zheng ◽  
...  
Keyword(s):  
Many Body ◽  
Polarization Behavior ◽  
Valley Polarization ◽  
Mos2 Monolayers ◽  
The Many ◽  
Many Body Interactions

scholarly journals Entangling Lattice-Trapped Bosons with a Free Impurity: Impact on Stationary and Dynamical Properties

Entropy ◽  
2021 ◽  
Vol 23 (3) ◽  
pp. 290
Author(s):  
Maxim Pyzh ◽  
Kevin Keiler ◽  
Simeon I. Mistakidis ◽  
Peter Schmelcher
Keyword(s):  
Structural Changes ◽  
Many Body ◽  
Wide Range ◽  
Entropy Measures ◽  
Particle Level ◽  
The Many ◽  
The One ◽  
Tunneling Dynamics ◽  
The Individual ◽  
Trapped Bosons

We address the interplay of few lattice trapped bosons interacting with an impurity atom in a box potential. For the ground state, a classification is performed based on the fidelity allowing to quantify the susceptibility of the composite system to structural changes due to the intercomponent coupling. We analyze the overall response at the many-body level and contrast it to the single-particle level. By inspecting different entropy measures we capture the degree of entanglement and intraspecies correlations for a wide range of intra- and intercomponent interactions and lattice depths. We also spatially resolve the imprint of the entanglement on the one- and two-body density distributions showcasing that it accelerates the phase separation process or acts against spatial localization for repulsive and attractive intercomponent interactions, respectively. The many-body effects on the tunneling dynamics of the individual components, resulting from their counterflow, are also discussed. The tunneling period of the impurity is very sensitive to the value of the impurity-medium coupling due to its effective dressing by the few-body medium. Our work provides implications for engineering localized structures in correlated impurity settings using species selective optical potentials.

scholarly journals On the Many-Body Expansion of an Interaction Energy of Some Supramolecular Halogen-Containing Capsules

Molecules ◽  
2021 ◽  
Vol 26 (15) ◽  
pp. 4431
Author(s):  
Jiří Czernek ◽  
Jiří Brus
Keyword(s):  
Density Functional ◽  
Condensed Phases ◽  
Multicomponent Mixtures ◽  
Many Body ◽  
Symmetric Form ◽  
Functional Theory ◽  
Emergent Features ◽  
The Many ◽  
Surprising Fact ◽  
Dimethyl Benzene

A tetramer model was investigated of a remarkably stable iodine-containing supramolecular capsule that was most recently characterized by other authors, who described emergent features of the capsule’s formation. In an attempt to address the surprising fact that no strong pair-wise interactions between any of the respective components were experimentally detected in condensed phases, the DFT (density-functional theory) computational model was used to decompose the total stabilization energy as a sum of two-, three- and four-body contributions. This model considers complexes formed between either iodine or bromine and the crucial D4h-symmetric form of octaaryl macrocyclic compound cyclo[8](1,3-(4,6-dimethyl)benzene that is surrounded by arenes of a suitable size, namely, either corannulene or coronene. A significant enthalpic gain associated with the formation of investigated tetramers was revealed. Furthermore, it is shown that the total stabilization of these complexes is dominated by binary interactions. Based on these findings, comments are made regarding the experimentally observed behavior of related multicomponent mixtures.

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