A constrained optimization algorithm for total energy minimization in electronic structure calculations

2006 ◽  
Vol 217 (2) ◽  
pp. 709-721 ◽  
Author(s):  
Chao Yang ◽  
Juan C. Meza ◽  
Lin-Wang Wang
Keyword(s):  
Electronic Structure ◽  
Total Energy ◽  
Constrained Optimization ◽  
Optimization Algorithm ◽  
Energy Minimization ◽  
Electronic Structure Calculations ◽  
Structure Calculations

GREEN–FUNCTION METHOD FOR ELECTRONIC STRUCTURE OF PERIODIC CRYSTALS

1993 ◽  
Vol 04 (06) ◽  
pp. 1109-1116 ◽  
Author(s):  
R. ZELLER
Keyword(s):  
Electronic Structure ◽  
Green Function ◽  
Total Energy ◽  
Function Method ◽  
Electronic Structure Calculations ◽  
Energy Calculation ◽  
Green Function Method ◽  
Computing Power ◽  
Total Energy Calculation ◽  
Structure Calculations

A new Green–function program for electronic–structure calculations for periodic crystals in shortly described and some modifications necessary for using the Intel iPSC/860 are given. The computing power of the iPSC/860 for the total–energy calculation of fcc Cu is compared to various other computers.

scholarly journals Site Occupancies in Ternary C15 Ordered Laves Phases

1996 ◽  
Vol 460 ◽  
Author(s):  
P. G. Kotula ◽  
I. M. Anderson ◽  
F. Chu ◽  
D. J. Thoma ◽  
J. Bentley ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Total Energy ◽  
Phase Diagrams ◽  
First Principles ◽  
Site Occupancy ◽  
Electronic Structure Calculations ◽  
Laves Phase ◽  
Laves Phases ◽  
Structure Calculations

ABSTRACTSite occupancies in three C15-structured AB2(X) Laves phases have been determined with Atom Location by CHanneling Enhanced MIcroanalysis (ALCHEMI). In NbCr2(V), the results are consistent with exclusive site occupancies of Nb for the A sublattice and Cr and V for the A sublattice. The B-site occupancy of V can be interpreted in terms of electronic structure. In NbCr2(Ti), the results are consistent with Ti partitioning mostly to the A sites with some anti-site defects likely. In HfV2(Nb), the results are consistent with Nb partitioning between the A and A sites. The results of the ALCHEMI analyses of these ternary C15 Laves phase materials are discussed with respect to previously determined phase diagrams and first-principles total energy and 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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