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.

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.

Ab initio calculations of many-body energy expansion in Linn+F? clusters

1992 ◽  
Vol 41 (2) ◽  
pp. 281-292 ◽  
Author(s):  
A. S. Shalabi ◽  
M. A. Kamel ◽  
Kh. M. Eid
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Many Body ◽  
Body Energy ◽  
Energy Expansion

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

scholarly journals Publisher’s Note: Towards the Solution of the Many-Electron Problem in Real Materials: Equation of State of the Hydrogen Chain with State-of-the-Art Many-Body Methods [Phys. Rev. X 7 , 031059 (2017)]

2021 ◽  
Vol 11 (2) ◽  
Author(s):  
Mario Motta ◽  
David M. Ceperley ◽  
Garnet Kin-Lic Chan ◽  
John A. Gomez ◽  
Emanuel Gull ◽  
...  
Keyword(s):  
Equation Of State ◽  
State Of The Art ◽  
Many Body ◽  
The Many

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

High-Fidelity First Principles Nonadiabaticity: Diabatization, Analytic Representation of Global Diabatic Potential Energy Matrices, and Quantum Dynamics

2021 ◽  
Author(s):  
Yafu Guan ◽  
Changjian Xie ◽  
David R. Yarkony ◽  
Hua Guo
Keyword(s):  
Potential Energy ◽  
Excited States ◽  
First Principles ◽  
Quantum Dynamics ◽  
Chemical Processes ◽  
High Fidelity ◽  
Nonadiabatic Dynamics ◽  
Electronically Excited States ◽  
Electronically Excited ◽  
Oppenheimer Approximation

Nonadiabatic dynamics, which goes beyond the Born-Oppenheimer approximation, has increasingly been shown to play an important role in chemical processes, particularly those involving electronically excited states. Understanding multistate dynamics requires...

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.

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