Benchmark of the Extension of Frozen-Density Embedding Theory to Nonvariational Correlated Methods: The Embedded-MP2 Case

2021 ◽  
Author(s):  
Reena Sen ◽  
Cristina E. González-Espinoza ◽  
Alexander Zech ◽  
Andreas Dreuw ◽  
Tomasz A. Wesolowski
Keyword(s):  
Embedding Theory

A mathematical model for the third-body concept

2017 ◽  
Vol 23 (3) ◽  
pp. 420-432 ◽  
Author(s):  
Pavel Krejčí ◽  
Adrien Petrov
Keyword(s):  
Mathematical Model ◽  
A Priori Estimates ◽  
A Priori ◽  
Dynamical Problem ◽  
Sobolev Embedding ◽  
Third Body ◽  
Embedding Theory ◽  
The Third ◽  
Galerkin Approximations ◽  
Body Concept

The third-body concept is a pragmatic tool used to understand the friction and wear of sliding materials. The wear particles play a crucial role in this approach and constitute the main part of the third-body. This paper aims to introduce a mathematical model for the motion of a third-body interface separating two surfaces in contact. This model is written in accordance with the formalism of hysteresis operators as solution operators of the underlying variational inequalities. The existence result for this dynamical problem is obtained by using a priori estimates established for Faedo–Galerkin approximations, and some more specific techniques such as anisotropic Sobolev embedding theory.

Relative ∞-capacity and its affinization

2018 ◽  
Vol 11 (1) ◽  
pp. 95-110
Author(s):  
Renjin Jiang ◽  
Jie Xiao ◽  
Dachun Yang
Keyword(s):  
Sobolev Space ◽  
Viscosity Solution ◽  
Laplace Equation ◽  
Euclidean Distance ◽  
Geometric Characterization ◽  
Close Connection ◽  
Basic Properties ◽  
Embedding Theory ◽  
Relative Capacity

AbstractIn this paper, the so-called relative {\infty}-capacity is introduced and investigated in a close connection to the viscosity solution of the {\infty}-Laplace equation. We not only show that the relative {\infty}-capacity equals the limit of the p-th root of the relative p-capacity as {p\to\infty} and hence has a simple geometric characterization in terms of the Euclidean distance, but also establish several basic properties for the relative {\infty}-capacity. Consequently, we apply the relative {\infty}-capacity to the embedding theory of the {\infty}-Sobolev space. More geometrically, we affinize the relative {\infty}-capacity and its fundamental features as much as possible.

Explicit vs. implicit electronic polarisation of environment of an embedded chromophore in frozen-density embedding theory

2018 ◽  
Vol 20 (41) ◽  
pp. 26053-26062 ◽  
Author(s):  
Niccolò Ricardi ◽  
Alexander Zech ◽  
Yann Gimbal-Zofka ◽  
Tomasz A. Wesolowski
Keyword(s):  
Embedding Theory

A comparison of strategies to account for environment polarisation in Frozen Density Embedding Theory (FDET).

scholarly journals Frozen-density embedding theory with average solvent charge densities from explicit atomistic simulations

2016 ◽  
Vol 18 (31) ◽  
pp. 21069-21078 ◽  
Author(s):  
Andrey Laktionov ◽  
Emilie Chemineau-Chalaye ◽  
Tomasz A. Wesolowski
Keyword(s):  
Atomistic Simulations ◽  
Electron Densities ◽  
Charge Densities ◽  
Embedding Theory ◽  
Molecular Electron ◽  
Oppenheimer Approximation

Besides molecular electron densities obtained within the Born–Oppenheimer approximation (ρB(r)) to represent the environment, the ensemble averaged density (〈ρB〉(r)) is also admissible in frozen-density embedding theory (FDET) [Wesolowski, Phys. Rev. A, 2008, 77, 11444].

Learning How Programs Achieve their Impact: Embedding Theory-Driven Process Evaluation and Other Program Learning Mechanisms in Alive & Thrive

2013 ◽  
Vol 34 (3_suppl2) ◽  
pp. S212-S225 ◽  
Author(s):  
Rahul Rawat ◽  
Phuong H. Nguyen ◽  
Disha Ali ◽  
Kuntal Saha ◽  
Silvia Alayon ◽  
...  
Keyword(s):  
Process Evaluation ◽  
Learning Mechanisms ◽  
Embedding Theory

scholarly journals Site-occupation embedding theory using Bethe ansatz local density approximations

2018 ◽  
Vol 97 (23) ◽  
Author(s):  
Bruno Senjean ◽  
Naoki Nakatani ◽  
Masahisa Tsuchiizu ◽  
Emmanuel Fromager
Keyword(s):  
Bethe Ansatz ◽  
Local Density ◽  
Site Occupation ◽  
Embedding Theory ◽  
Local Density Approximations

Benchmark of Excitation Energy Shifts from Frozen-Density Embedding Theory: Introduction of a Density-Overlap-Based Applicability Threshold

2018 ◽  
Vol 14 (8) ◽  
pp. 4028-4040 ◽  
Author(s):  
Alexander Zech ◽  
Niccolò Ricardi ◽  
Stefan Prager ◽  
Andreas Dreuw ◽  
Tomasz A. Wesolowski
Keyword(s):  
Excitation Energy ◽  
Embedding Theory

scholarly journals Accurate Dissociation of Chemical Bonds Using DFT-in-DFT Embedding Theory with External Orbital Orthogonality

2016 ◽  
Vol 121 (1) ◽  
pp. 256-264 ◽  
Author(s):  
Patrick K. Tamukong ◽  
Yuriy G. Khait ◽  
Mark R. Hoffmann
Keyword(s):  
Chemical Bonds ◽  
Embedding Theory
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