scholarly journals Interaction between LiH molecule and Li atom from state-of-the-art electronic structure calculations

2011 ◽  
Vol 134 (11) ◽  
pp. 114109 ◽  
Author(s):  
Wojciech Skomorowski ◽  
Filip Pawłowski ◽  
Tatiana Korona ◽  
Robert Moszynski ◽  
Piotr S. Żuchowski ◽  
...  
Keyword(s):  
Electronic Structure ◽  
State Of The Art ◽  
Electronic Structure Calculations ◽  
Structure Calculations

State-of-the-art eigensolvers for electronic structure calculations of large scale nano-systems

2008 ◽  
Vol 227 (15) ◽  
pp. 7113-7124 ◽  
Author(s):  
Christof Vömel ◽  
Stanimire Z. Tomov ◽  
Osni A. Marques ◽  
A. Canning ◽  
Lin-Wang Wang ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Large Scale ◽  
State Of The Art ◽  
Electronic Structure Calculations ◽  
Structure Calculations

scholarly journals Theory and practice of modeling van der Waals interactions in electronic-structure calculations

2019 ◽  
Vol 48 (15) ◽  
pp. 4118-4154 ◽  
Author(s):  
Martin Stöhr ◽  
Troy Van Voorhis ◽  
Alexandre Tkatchenko
Keyword(s):  
Electronic Structure ◽  
Computational Modeling ◽  
State Of The Art ◽  
Van Der Waals ◽  
Electronic Structure Calculations ◽  
Black Box ◽  
Theory And Practice ◽  
Van Der Waals Interactions ◽  
Dispersion Interactions ◽  
Structure Calculations

Opening the black box of van der Waals-inclusive electronic structure calculations: a tutorial-style introduction to van der Waals dispersion interactions, state-of-the-art methods in computational modeling and complementary experimental techniques.

Molecular dynamics simulation of O2 adsorption on Ag(110) from first principles electronic structure calculations

2016 ◽  
Vol 18 (39) ◽  
pp. 27366-27376 ◽  
Author(s):  
Ivor Lončarić ◽  
M. Alducin ◽  
J. I. Juaristi
Keyword(s):  
Molecular Dynamics ◽  
Electronic Structure ◽  
Molecular Dynamics Simulation ◽  
First Principles ◽  
State Of The Art ◽  
Electronic Structure Calculations ◽  
Dynamics Simulation ◽  
O2 Adsorption ◽  
Structure Calculations

State of the art simulations show that the physisorption state could be important for O2/Ag(110) adsorption.

An ab initio multireference study of reductive eliminations from organoferrates(iii) in the gas-phase: it is all about the spin state

2020 ◽  
Vol 22 (31) ◽  
pp. 17677-17686
Author(s):  
Abhishek Khedkar ◽  
Michael Roemelt
Keyword(s):  
Electronic Structure ◽  
Ab Initio ◽  
Gas Phase ◽  
Spin State ◽  
State Of The Art ◽  
Electronic Structure Calculations ◽  
Reductive Elimination ◽  
Elimination Reaction ◽  
Structure Calculations

The reductive elimination reaction from organoferrates(iii) of the composition [FeR3R′]− is studied by state-of-the-art multireference 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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