scholarly journals Interpolative Separable Density Fitting through Centroidal Voronoi Tessellation with Applications to Hybrid Functional Electronic Structure Calculations

2018 ◽  
Vol 14 (3) ◽  
pp. 1311-1320 ◽  
Author(s):  
Kun Dong ◽  
Wei Hu ◽  
Lin Lin
Keyword(s):  
Electronic Structure ◽  
Voronoi Tessellation ◽  
Electronic Structure Calculations ◽  
Hybrid Functional ◽  
Density Fitting ◽  
Centroidal Voronoi Tessellation ◽  
Structure Calculations

Nitrogen pair − hydrogen complexes in ZnO and p-type doping.

2012 ◽  
Vol 1394 ◽  
Author(s):  
Adisak Boonchun ◽  
Walter R. L. Lambrecht ◽  
Jiraroj T-Thienprasert ◽  
Sukit Limpijumnong
Keyword(s):  
Electronic Structure ◽  
Electronic Structure Calculations ◽  
Defect Level ◽  
Hybrid Functional ◽  
Defect Complexes ◽  
P Type ◽  
Structure Calculations

ABSTRACTElectronic structure calculations using the Heyd-Scuseria-Ernzerhof (HSE) hybrid functional are presented for NO-pair complexes with and without hydrogen to test the hypothesis that such defect complexes could lead to shallower levels than for isolated NO and hence p-type doping. The H is found to bind strongly to one of the N in the pair and removes thecorresponding defect level from the gap but the second N’s polaronic defect level in the gap remains deep.

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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