Ab initio molecular dynamics ? Applications to the molecular and solid state physics of phosphorus

1995 ◽  
Vol 91 (3-4) ◽  
pp. 237-248
Author(s):  
D. Hohl
Keyword(s):  
State Physics ◽  
Molecular Dynamics ◽  
Solid State ◽  
Ab Initio ◽  
Ab Initio Molecular Dynamics ◽  
Solid State Physics

scholarly journals Propagation of Wave Packets for Systems Presenting Codimension One Crossings

2021 ◽  
Author(s):  
Clotilde Fermanian-Kammerer ◽  
Caroline Lasser ◽  
Didier Robert
Keyword(s):  
State Physics ◽  
Molecular Dynamics ◽  
Solid State ◽  
Hamiltonian Systems ◽  
Coherent States ◽  
Wave Packets ◽  
Time Dependent ◽  
Quantum Molecular Dynamics ◽  
Solid State Physics ◽  
Codimension One

AbstractWe analyze the propagation of wave packets through general Hamiltonian systems presenting codimension one eigenvalue crossings. The class of time-dependent Hamiltonians we consider is of general pseudodifferential form with subquadratic growth. It comprises Schrödinger operators with matrix-valued potential, as they occur in quantum molecular dynamics, but also covers matrix-valued models of solid state physics describing the motion of electrons in a crystal. We calculate precisely the non-adiabatic effects of the crossing in terms of a transition operator, whose action on coherent states can be spelled out explicitly.

A new universal force-field for the Li2S-P2S5 system

2022 ◽  
Author(s):  
Shunsuke Ariga ◽  
Takahiro Ohkubo ◽  
Shingo Urata ◽  
Yutaka Imamura ◽  
Taketoshi Taniguchi
Keyword(s):  
Molecular Dynamics ◽  
Solid State ◽  
Force Field ◽  
Ab Initio ◽  
Promising Material ◽  
Ab Initio Molecular Dynamics ◽  
Conduction Mechanisms ◽  
Universal Force Field ◽  
Solid State Batteries ◽  
All Solid State Batteries

Lithium thiophosphate electrolyte is a promising material for application in all-solid-state batteries. Ab initio molecular dynamics (AIMD) simulations have been used to investigate the ion conduction mechanisms in single-crystalline and...

scholarly journals Solid electrolyte interphase formation between the Li0.29La0.57TiO3 solid-state electrolyte and a Li-metal anode: an ab initio molecular dynamics study

RSC Advances ◽  
2020 ◽  
Vol 10 (15) ◽  
pp. 9000-9015 ◽  
Author(s):  
Diego E. Galvez-Aranda ◽  
Jorge M. Seminario
Keyword(s):  
Molecular Dynamics ◽  
Solid State ◽  
Ab Initio ◽  
Electric Fields ◽  
Solid Electrolyte Interphase ◽  
Ab Initio Molecular Dynamics ◽  
Solid State Electrolyte ◽  
Metal Anode ◽  
Electrochemical Interface ◽  
Formation And Evolution

An ab initio molecular dynamics study of an electrochemical interface between a solid-state-electrolyte Li0.29La0.57TiO3 and Li-metal to analyze interphase formation and evolution when external electric fields are applied.

Maleimide: a potential building block for the design of proton exchange membranes studied by ab initio molecular dynamics simulations

RSC Advances ◽  
2015 ◽  
Vol 5 (98) ◽  
pp. 80220-80227 ◽  
Author(s):  
Xuejiao Li ◽  
Liuming Yan ◽  
Baohua Yue
Keyword(s):  
Molecular Dynamics ◽  
Solid State ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Building Block ◽  
Proton Transport ◽  
Proton Exchange Membranes ◽  
Proton Exchange ◽  
Ab Initio Molecular Dynamics ◽  
Dynamics Simulations

Ab initio molecular dynamics (AIMD) simulations are applied to the study of proton transport in solid state maleimide.

scholarly journals Diffusion of lithium ions in Lithium-argyrodite solid-state electrolytes

2020 ◽  
Vol 6 (1) ◽  
Author(s):  
Ardeshir Baktash ◽  
James C. Reid ◽  
Tanglaw Roman ◽  
Debra J. Searles
Keyword(s):  
Molecular Dynamics ◽  
Solid State ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Diffusion Coefficients ◽  
Ab Initio Molecular Dynamics ◽  
Nonequilibrium Molecular Dynamics ◽  
Lithium Ions ◽  
Solid State Electrolytes ◽  
Dynamics Simulations

Abstract The use of solid-state electrolytes to provide safer, next-generation rechargeable batteries is becoming more feasible as materials with greater stability and higher ionic diffusion coefficients are designed. However, accurate determination of diffusion coefficients in solids is problematic and reliable calculations are highly sought-after to understand how their structure can be modified to improve their performance. In this paper we compare diffusion coefficients calculated using nonequilibrium and equilibrium ab initio molecular dynamics simulations for highly diffusive solid-state electrolytes, to demonstrate the accuracy that can be obtained. Moreover, we show that ab initio nonequilibrium molecular dynamics can be used to determine diffusion coefficients when the diffusion is too slow for it to be feasible to obtain them using ab initio equilibrium simulations. Thereby, using ab initio nonequilibrium molecular dynamics simulations we are able to obtain accurate estimates of the diffusion coefficients of Li ions in Li6PS5Cl and Li5PS4Cl2, two promising electrolytes for all-solid-state batteries. Furthermore, these calculations show that the diffusion coefficient of lithium ions in Li5PS4Cl2 is higher than many other potential all-solid-state electrolytes, making it promising for future technologies. The reasons for variation in conductivities determined using computational and experimental methods are discussed. It is demonstrated that small degrees of disorder and vacancies can result in orders of magnitude differences in diffusivities of Li ions in Li6PS5Cl, and these factors are likely to contribute to inconsistencies observed in experimentally reported values. Notably, the introduction of Li-vacancies and disorder can enhance the ionic conductivity of Li6PS5Cl.

Solid State Physics

2020 ◽  
Author(s):  
David W. Snoke
Keyword(s):  
State Physics ◽  
Solid State ◽  
Solid State Physics
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