scholarly journals New Tetragonal ReGa5(M) (M = Sn, Pb, Bi) Single Crystals Grown from Delicate Electrons Changing

Crystals ◽  
2019 ◽  
Vol 9 (10) ◽  
pp. 527
Author(s):  
Madalynn Marshall ◽  
Karolina Górnicka ◽  
Ranuri S. Dissanayaka Mudiyanselage ◽  
Tomasz Klimczuk ◽  
Weiwei Xie
Keyword(s):  
Heat Capacity ◽  
Electronic Structure ◽  
Transition Temperature ◽  
Single Crystals ◽  
Electronic Structure Calculations ◽  
Flux Method ◽  
Vertex Sharing ◽  
Heat Capacity Measurements ◽  
The Stability ◽  
Structure Calculations

Single crystals of the new Ga-rich phases ReGa~5(Sn), ReGa~5(Pb) and ReGa~5(Bi) were successfully obtained from the flux method. The new tetragonal phases crystallize in the space group P4/mnc (No. 128) with vertex-sharing capped Re2@Ga14 oblong chains. Vacancies were discovered on the Ga4 and Ga5 sites, which can be understood as the direct inclusion of elemental Sn, Pb and Bi into the structure. Heat capacity measurements were performed on all three compounds resulting in a small anomaly which resembles the superconductivity transition temperature from the impurity ReGa5 phase. The three compounds were not superconducting above 1.85 K. Subsequently, electronic structure calculations revealed a high density of states around the Fermi level, as well as non-bonding interactions that likely indicate the stability of these new phases.

Physics of Charged Mgn (n≤7) and Mixed MgnKy (x+y≤4) Clusters

1990 ◽  
Vol 206 ◽  
Author(s):  
S. N. Khanna ◽  
F. Reuse ◽  
V. de Coulon ◽  
J. Buttet
Keyword(s):  
Electronic Structure ◽  
Binding Energy ◽  
Density Functional ◽  
Electronic Structure Calculations ◽  
Atomic Orbitals ◽  
The Core ◽  
Non Local ◽  
The Stability ◽  
Mixed Clusters ◽  
Structure Calculations

ABSTRACTElectronic structure calculations on neutral and charged Mgn (n≤7) clusters and KnMgm mixed clusters have been carried out within a linear combination of atomic orbitals molecular orbital approach. The exchange correlaton effects have been treated via local spin density functional and non-local pseudopotentials have been used to replace the core. Our studies on charged Mgn clusters focus on the electron affinity and atomic binding in anionic clusters and the stability and observability of doubly ionized clusters. In KnMgm clusters, we have considered the evolution of the electronic spectrum and the variation of the binding energy with size and composition.

SmPt2In2 – a new ternary indide with a Pt–In polyanionic framework

2021 ◽  
Vol 0 (0) ◽  
Author(s):  
Nazar Zaremba ◽  
Ihor Muts ◽  
Volodymyr Pavlyuk ◽  
Viktor Hlukhyy ◽  
Rainer Pöttgen ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Electronic Structure ◽  
Single Crystals ◽  
High Frequency ◽  
Electronic Structure Calculations ◽  
Structure Type ◽  
Argon Atmosphere ◽  
Crystal Chemical ◽  
X Ray ◽  
Structure Calculations

Abstract Single crystals of a new samarium platinum indide have been synthesized in a high-frequency furnace under flowing argon atmosphere. The crystal structure of SmPt2In2 was determined from single-crystal X-ray data (R1 = 0.0416 for 1049 F values and 63 variables). It belongs to the CePt2In2 structure type with the following crystallographic parameters: P21/m, mP20, Z = 4, a = 10.0561(8), b = 4.4214(2), c = 10.1946(8) Å, β = 116.492(5)°, V = 405.68(5) Å3. Physical properties were studied and the crystal chemical discussion is supported by electronic structure calculations.

Message Passing Neural Networks for Partial Charge Assignment to Metal-Organic Frameworks

2020 ◽  
Author(s):  
Ali Raza ◽  
Arni Sturluson ◽  
Cory Simon ◽  
Xiaoli Fern
Keyword(s):  
Electronic Structure ◽  
Message Passing ◽  
Gas Adsorption ◽  
Metal Organic Frameworks ◽  
Computational Cost ◽  
Electronic Structure Calculations ◽  
High Fidelity ◽  
Partial Charges ◽  
Metal Organic ◽  
Structure Calculations

Virtual screenings can accelerate and reduce the cost of discovering metal-organic frameworks (MOFs) for their applications in gas storage, separation, and sensing. In molecular simulations of gas adsorption/diffusion in MOFs, the adsorbate-MOF electrostatic interaction is typically modeled by placing partial point charges on the atoms of the MOF. For the virtual screening of large libraries of MOFs, it is critical to develop computationally inexpensive methods to assign atomic partial charges to MOFs that accurately reproduce the electrostatic potential in their pores. Herein, we design and train a message passing neural network (MPNN) to predict the atomic partial charges on MOFs under a charge neutral constraint. A set of ca. 2,250 MOFs labeled with high-fidelity partial charges, derived from periodic electronic structure calculations, serves as training examples. In an end-to-end manner, from charge-labeled crystal graphs representing MOFs, our MPNN machine-learns features of the local bonding environments of the atoms and learns to predict partial atomic charges from these features. Our trained MPNN assigns high-fidelity partial point charges to MOFs with orders of magnitude lower computational cost than electronic structure calculations. To enhance the accuracy of virtual screenings of large libraries of MOFs for their adsorption-based applications, we make our trained MPNN model and MPNN-charge-assigned computation-ready, experimental MOF structures publicly available.<br>

scholarly journals Quantum HF/DFT-embedding algorithms for electronic structure calculations: Scaling up to complex molecular systems

2021 ◽  
Vol 154 (11) ◽  
pp. 114105
Author(s):  
Max Rossmannek ◽  
Panagiotis Kl. Barkoutsos ◽  
Pauline J. Ollitrault ◽  
Ivano Tavernelli
Keyword(s):  
Electronic Structure ◽  
Electronic Structure Calculations ◽  
Scaling Up ◽  
Molecular Systems ◽  
Structure Calculations

scholarly journals Scaling up electronic structure calculations on quantum computers: The frozen natural orbital based method of increments

2021 ◽  
Vol 155 (3) ◽  
pp. 034110
Author(s):  
Prakash Verma ◽  
Lee Huntington ◽  
Marc P. Coons ◽  
Yukio Kawashima ◽  
Takeshi Yamazaki ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Electronic Structure Calculations ◽  
Scaling Up ◽  
Quantum Computers ◽  
Natural Orbital ◽  
Structure Calculations
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