A robust solver for wavefunction-based density functional theory calculations

Fattebert, J-L

doi:10.1088/2516-1075/ac4c99

Title: A robust solver for wavefunction-based density functional theory calculations

Journal Article · 02 February 2022 · Electronic Structure

DOI: https://doi.org/10.1088/2516-1075/ac4c99 · OSTI ID:1843697

^[1]

Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

A new iterative solver is proposed to efficiently calculate the ground state electronic structure in density functional theory calculations. This algorithm is particularly useful for simulating physical systems considered difficult to converge by standard solvers, in particular metallic systems. Here, the effectiveness of the proposed algorithm is demonstrated on various applications.

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Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Sponsoring Organization:: USDOE

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 1843697

Journal Information:: Electronic Structure, Journal Name: Electronic Structure Journal Issue: 1 Vol. 4; ISSN 2516-1075

Publisher:: IOP ScienceCopyright Statement

Country of Publication:: United States

Language:: English

References (31)

Machine Learning Interatomic Potentials as Emerging Tools for Materials Science Deringer, Volker L.; Caro, Miguel A.; Csányi, Gábor Advanced Materials, Vol. 31, Issue 46 https://doi.org/10.1002/adma.201902765	journal	September 2019
Materials Design and Discovery with High-Throughput Density Functional Theory: The Open Quantum Materials Database (OQMD) Saal, James E.; Kirklin, Scott; Aykol, Muratahan JOM, Vol. 65, Issue 11 https://doi.org/10.1007/s11837-013-0755-4	journal	September 2013
A high-throughput infrastructure for density functional theory calculations Jain, Anubhav; Hautier, Geoffroy; Moore, Charles J. Computational Materials Science, Vol. 50, Issue 8 https://doi.org/10.1016/j.commatsci.2011.02.023	journal	June 2011
Optimization algorithm for the generation of ONCV pseudopotentials Schlipf, Martin; Gygi, François Computer Physics Communications, Vol. 196 https://doi.org/10.1016/j.cpc.2015.05.011	journal	November 2015
A constrained optimization algorithm for total energy minimization in electronic structure calculations Yang, Chao; Meza, Juan C.; Wang, Lin-Wang Journal of Computational Physics, Vol. 217, Issue 2 https://doi.org/10.1016/j.jcp.2006.01.030	journal	September 2006
A Projector Augmented Wave (PAW) code for electronic structure calculations, Part II: pwpaw for periodic solids in a plane wave basis Tackett, A. R.; Holzwarth, N. A. W.; Matthews, G. E. Computer Physics Communications, Vol. 135, Issue 3 https://doi.org/10.1016/s0010-4655(00)00241-1	journal	April 2001
Learning from Failure: Predicting Electronic Structure Calculation Outcomes with Machine Learning Models Duan, Chenru; Janet, Jon Paul; Liu, Fang Journal of Chemical Theory and Computation, Vol. 15, Issue 4 https://doi.org/10.1021/acs.jctc.9b00057	journal	March 2019
Car–Parrinello Monitor for More Robust Born–Oppenheimer Molecular Dynamics Wang, Lee-Ping; Song, Chenchen Journal of Chemical Theory and Computation, Vol. 15, Issue 8 https://doi.org/10.1021/acs.jctc.9b00439	journal	July 2019
DFT Calculations on the Spin-Crossover Complex Fe(salen)(NO): A Quest for the Best Functional Conradie, Jeanet; Ghosh, Abhik The Journal of Physical Chemistry B, Vol. 111, Issue 44 https://doi.org/10.1021/jp074480t	journal	November 2007
The high-throughput highway to computational materials design Curtarolo, Stefano; Hart, Gus L. W.; Nardelli, Marco Buongiorno Nature Materials, Vol. 12, Issue 3 https://doi.org/10.1038/nmat3568	journal	February 2013
A high-throughput framework for determining adsorption energies on solid surfaces Montoya, Joseph H.; Persson, Kristin A. npj Computational Materials, Vol. 3, Issue 1 https://doi.org/10.1038/s41524-017-0017-z	journal	March 2017
Unraveling the Planar-Globular Transition in Gold Nanoclusters through Evolutionary Search Kinaci, Alper; Narayanan, Badri; Sen, Fatih G. Scientific Reports, Vol. 6, Issue 1 https://doi.org/10.1038/srep34974	journal	November 2016
Self-consistent field algorithms for Kohn–Sham models with fractional occupation numbers Cancès, Eric The Journal of Chemical Physics, Vol. 114, Issue 24 https://doi.org/10.1063/1.1373430	journal	June 2001
Monster Matrices: Their Eigenvalues and Eigenvectors Davidson, Ernest R.; Thompson, William J. Computers in Physics, Vol. 7, Issue 5 https://doi.org/10.1063/1.4823212	journal	January 1993
Perspective: Machine learning potentials for atomistic simulations Behler, Jörg The Journal of Chemical Physics, Vol. 145, Issue 17 https://doi.org/10.1063/1.4966192	journal	November 2016
Computing the self-consistent field in Kohn–Sham density functional theory Woods, N. D.; Payne, M. C.; Hasnip, P. J. Journal of Physics: Condensed Matter, Vol. 31, Issue 45 https://doi.org/10.1088/1361-648x/ab31c0	journal	August 2019
Inhomogeneous Electron Gas Hohenberg, P.; Kohn, W. Physical Review, Vol. 136, Issue 3B, p. B864-B871 https://doi.org/10.1103/physrev.136.b864	journal	November 1964
Thermal Properties of the Inhomogeneous Electron Gas Mermin, N. David Physical Review, Vol. 137, Issue 5A https://doi.org/10.1103/physrev.137.a1441	journal	March 1965
Self-Consistent Equations Including Exchange and Correlation Effects Kohn, W.; Sham, L. J. Physical Review, Vol. 140, Issue 4A, p. A1133-A1138 https://doi.org/10.1103/physrev.140.a1133	journal	November 1965
Efficient iteration scheme for self-consistent pseudopotential calculations Kerker, G. P. Physical Review B, Vol. 23, Issue 6 https://doi.org/10.1103/physrevb.23.3082	journal	March 1981
Modified Broyden’s method for accelerating convergence in self-consistent calculations Johnson, D. D. Physical Review B, Vol. 38, Issue 18 https://doi.org/10.1103/physrevb.38.12807	journal	December 1988
Implementation of gradient-corrected exchange-correlation potentials in Car-Parrinello total-energy calculations White, J. A.; Bird, D. M. Physical Review B, Vol. 50, Issue 7 https://doi.org/10.1103/physrevb.50.4954	journal	August 1994
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Kresse, G.; Furthmüller, J. Physical Review B, Vol. 54, Issue 16, p. 11169-11186 https://doi.org/10.1103/physrevb.54.11169	journal	October 1996
Thomas-Fermi charge mixing for obtaining self-consistency in density functional calculations Raczkowski, D.; Canning, A.; Wang, L. W. Physical Review B, Vol. 64, Issue 12 https://doi.org/10.1103/physrevb.64.121101	journal	September 2001
Optimized norm-conserving Vanderbilt pseudopotentials Hamann, D. R. Physical Review B, Vol. 88, Issue 8 https://doi.org/10.1103/physrevb.88.085117	journal	August 2013
Data-Driven Learning of Total and Local Energies in Elemental Boron Deringer, Volker L.; Pickard, Chris J.; Csányi, Gábor Physical Review Letters, Vol. 120, Issue 15 https://doi.org/10.1103/physrevlett.120.156001	journal	April 2018
Efficacious Form for Model Pseudopotentials Kleinman, Leonard; Bylander, D. M. Physical Review Letters, Vol. 48, Issue 20 https://doi.org/10.1103/physrevlett.48.1425	journal	May 1982
Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/physrevlett.77.3865	journal	October 1996
Ensemble Density-Functional Theory for Ab Initio Molecular Dynamics of Metals and Finite-Temperature Insulators Marzari, Nicola; Vanderbilt, David; Payne, M. C. Physical Review Letters, Vol. 79, Issue 7 https://doi.org/10.1103/physrevlett.79.1337	journal	August 1997
Principal Angles between Subspaces in an A -Based Scalar Product: Algorithms and Perturbation Estimates Knyazev, Andrew V.; Argentati, Merico E. SIAM Journal on Scientific Computing, Vol. 23, Issue 6 https://doi.org/10.1137/s1064827500377332	journal	January 2002
A set of level 3 basic linear algebra subprograms Dongarra, J. J.; Du Croz, Jeremy; Hammarling, Sven ACM Transactions on Mathematical Software, Vol. 16, Issue 1 https://doi.org/10.1145/77626.79170	journal	March 1990

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Title: A robust solver for wavefunction-based density functional theory calculations

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