Electronic structure calculations of low-lying electronic states of O3

2011 ◽  
Vol 13 (7) ◽  
pp. 2723-2731 ◽  
Author(s):  
Huixian Han ◽  
Bingbing Suo ◽  
Daiqian Xie ◽  
Yibo Lei ◽  
Yubin Wang ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Electronic States ◽  
Electronic Structure Calculations ◽  
Structure Calculations

scholarly journals Electronic Structure Calculations with the Spin Orbit Effect of the Low-Lying Electronic States of the YbBr Molecule

ACS Omega ◽  
2019 ◽  
Vol 4 (12) ◽  
pp. 14987-14995
Author(s):  
Wael Chmaisani ◽  
Nayla El-Kork ◽  
Soumaya Elmoussaoui ◽  
Mahmoud Korek
Keyword(s):  
Electronic Structure ◽  
Electronic States ◽  
Electronic Structure Calculations ◽  
Spin Orbit ◽  
Structure Calculations

Electronic Structure Calculations of Electronic and Structural Properties of Plutonium 115 Compounds

2005 ◽  
Vol 893 ◽  
Author(s):  
John Wills ◽  
Raquel Lizarraga ◽  
John J. Joyce ◽  
Tomasz Durakiewicz ◽  
John L. Sarrao ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Structural Properties ◽  
Electron Correlation ◽  
First Principles ◽  
Electronic States ◽  
Electronic Structure Calculations ◽  
First Principles Calculations ◽  
Level Model ◽  
Electronic And Structural Properties ◽  
Structure Calculations

AbstractThe 5f electronic states in elemental Pu and Pu compounds exhibit elements of both itinerant and localized behavior. Several first-principles calculations have been presented to describe this balance, differing in the manner in which electron correlation is included in the calculation. This paper describes a calculations performed with the Mixed Level Model (MLM), presenting calculated results for the two Pu compounds, PuRhGa5 and PuCoGa5. The MLM results are compared with other calculations and the differences discussed.

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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