Foundations and Practical Implementations of the Cluster Expansion
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Phase Equilibria and Diffusion"
DOI: 10.1007/s11669-017-0521-3
Abstract: Different versions of the cluster expansion are explored using the Mo-Ta system as an example. One of the objectives of this work is to establish a clear distinction between phenomenological expansions that express the energy… read more here.
Keywords: foundations practical; expansion; energy; practical implementations ... See more keywords
Extraction a formalism for fluids with non-spherical molecules based on the cluster expansion of the energy functional
Sign Up to like & getrecommendations! Published in 2020 at "Chemical Physics"
DOI: 10.1016/j.chemphys.2020.110792
Abstract: Abstract In this work, based on the cluster expansion of the energy functional, we have extracted a formalism for calculation of the thermodynamic properties of fluids with non-spherical molecules. The salient feature of the extracted… read more here.
Keywords: fluids non; based cluster; expansion energy; energy functional ... See more keywords
Structural Stability of Iodide Perovskite: A Combined Cluster Expansion Method and First-Principles Study
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Physical Chemistry C"
DOI: 10.1021/acs.jpcc.7b07910
Abstract: To aid the development of Pb-free perovskite solar cells, the stability of the iodide perovskite structure ABI3 has been investigated by first-principles calculations, Bader charge analysis, and the cluster expansion method. At the A sites,… read more here.
Keywords: iodide perovskite; expansion method; stability iodide; cluster expansion ... See more keywords
Performant implementation of the atomic cluster expansion (PACE) and application to copper and silicon
Sign Up to like & getrecommendations! Published in 2021 at "npj Computational Materials"
DOI: 10.1038/s41524-021-00559-9
Abstract: The atomic cluster expansion is a general polynomial expansion of the atomic energy in multi-atom basis functions. Here we implement the atomic cluster expansion in the performant C++ code PACE that is suitable for use… read more here.
Keywords: atomic cluster; expansion; pace; cluster expansion ... See more keywords
An extended cluster expansion for ground states of heterofullerenes
Sign Up to like & getrecommendations! Published in 2017 at "Scientific Reports"
DOI: 10.1038/s41598-017-16469-0
Abstract: It is challenging to determine the ground states of heterofullerenes due to the numerous isomers. Taking the C60-nBn heterofullerenes (1 ≤ n ≤ 4) as an example, our first-principles calculations with the isomer enumeration present the most stable structure… read more here.
Keywords: extended cluster; expansion; ground states; cluster expansion ... See more keywords
Lattice dynamic stability and electronic structures of ternary hydrides La1−xYxH3via first-principles cluster expansion
Sign Up to like & getrecommendations! Published in 2022 at "RSC Advances"
DOI: 10.1039/d2ra03194a
Abstract: Lanthanum hydride compounds LaH3 become stabilized by yttrium substitution under the influence of moderate pressure. Novel materials with a wide range of changes in the structural properties as a function of hydrogen are investigated by… read more here.
Keywords: ternary hydrides; cluster expansion; first principles; lattice dynamic ... See more keywords
Prediction of crystalline Ta4O9 phase using first principles-based cluster expansion calculations
Sign Up to like & getrecommendations! Published in 2020 at "APL Materials"
DOI: 10.1063/5.0027018
Abstract: Tantalum is the only element of Group 5 in the periodic table that lacks any experimental reports on the existence of reduced crystalline oxide between the pentoxide (Ta2O5) and the dioxide (TaO2). We computationally predict… read more here.
Keywords: ta4o9; based cluster; ta2o5; prediction crystalline ... See more keywords
Cluster Expansion and Resurgence in the Polyakov Model.
Sign Up to like & getrecommendations! Published in 2022 at "Physical review letters"
DOI: 10.1103/physrevlett.128.151601
Abstract: In the Polyakov model, a nonperturbative mass gap is formed at leading-order semiclassics by instanton effects. By using the notions of critical points at infinity, cluster expansion, and Lefschetz thimbles, we show that a third-order… read more here.
Keywords: polyakov model; expansion resurgence; cluster expansion; polyakov ... See more keywords
Chemistry of CS2 and CS3 Bridged Decaborane Analogues: Regular Coordination Versus Cluster Expansion
Sign Up to like & getrecommendations! Published in 2023 at "Molecules"
DOI: 10.3390/molecules28030998
Abstract: In an effort to synthesize metallaheteroborane clusters of higher nuclearity, the reactivity of metallaheteroboranes, nido-[(Cp*M)2B6S2H4(CS3)] (Cp* = C5Me5) (1: M = Co; 2: M = Rh) with various metal carbonyls have been investigated. Photolysis of… read more here.
Keywords: chemistry; nido; cluster expansion; cs3 ... See more keywords