Roadmap on electronic structure codes in the exascale era

Gavini, Vikram; Baroni, Stefano; Blum, Volker; Bowler, David R.; Buccheri, Alexander; Chelikowsky, James R.; Das, Sambit; Dawson, William; Delugas, Pietro; Dogan, Mehmet; Draxl, Claudia; Galli, Giulia; Genovese, Luigi; Giannozzi, Paolo; Giantomassi, Matteo; Gonze, Xavier; Govoni, Marco; Gygi, François; Gulans, Andris; Herbert, John M.; Kokott, Sebastian; Kühne, Thomas D.; Liou, Kai-Hsin; Miyazaki, Tsuyoshi; Motamarri, Phani; Nakata, Ayako; Pask, John E.; Plessl, Christian; Ratcliff, Laura E.; Richard, Ryan M.; Rossi, Mariana; Schade, Robert; Scheffler, Matthias; Schütt, Ole; Suryanarayana, Phanish; Torrent, Marc; Truflandier, Lionel; Windus, Theresa L.; Xu, Qimen; Yu, Victor W-Z; Perez, D.

doi:10.1088/1361-651x/acdf06

Title: Roadmap on electronic structure codes in the exascale era

Journal Article · 06 August 2023 · Modelling and Simulation in Materials Science and Engineering

DOI: https://doi.org/10.1088/1361-651x/acdf06 · OSTI ID:1994518

^[1];

^[2];

^[3];

^[4];

^[5];

^[6];

^[7]; Dawson, William ^[8];

^[9];

^[6];

^[5];

^[10];

^[11];

^[12]; Giantomassi, Matteo ^[13];

^[13];

^[10];

^[14];

^[15];

^[16] more »

University of Michigan, Ann Arbor, MI (United States); University of Modena and Reggio Emilia, Modena (Italy)
Scuola Internazionale Superopre Di Studi Avanzati- International School for Advanced Studies (SISSA-ISAS), Trieste (Italy); Institute of materials- Italian National Research Council (IOM-CNR), Trieste (Italy)
Duke University, Durham, NC (United States)
London Centre for Nanotechnology, (United Kingdom); National Institute for Materials Science, Ibaraki (Japan)
Humboldt University of Berlin (Germany)
University of Texas, Austin, TX (United States)
University of Michigan, Ann Arbor, MI (United States)
RIKEN Center for Computational Science, Kobe (Japan)
Scuola Internazionale Superopre Di Studi Avanzati- International School for Advanced Studies (SISSA-ISAS), Trieste (Italy)
University of Chicago, IL (United States); Argonne National Laboratory (ANL), Argonne, IL (United States). Materials Science Division
Univ. of Grenoble Alpes, Grenoble (France)
Institute of materials- Italian National Research Council (IOM-CNR), Trieste (Italy); University of Udine (Italy)
Universite Catholique de Louvain, Louvain-la-Neuve (Belgium)
University of California, Davis, CA (United States)
University of Latvia, Riga (Latvia)
The Ohio State University, Columbus, OH (United States)
Molecular Simulations from First Principles e.V. (MS1P), Berlin (Germany)
Paderborn University (Germany)
National Institute for Materials Science, Ibaraki (Japan)
Indian Institute of Science, Bengaluru (India)
Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)
University of Bristol (United Kingdom)
Ames Laboratory, and Iowa State University, Ames, IA (United States)
Humboldt University of Berlin (Germany); Max-Planck-Institute for the Structure and Dynamics of Matter, Hamburg (Germany)
CP2K Foundation, Zurich (Switzerland)
Georgia Institute of Technology, Atlanta, GA (United States)
CEA DAM-DIF, Arpajon (France)
University of Bordeaux (France)
Argonne National Laboratory (ANL), Argonne, IL (United States). Materials Science Division
Los Alamos National Laboratory (LANL), Los Alamos, NM (United States). Theoretical Division; University of Modena and Reggio Emilia, Modena (Italy)

Electronic structure calculations have been instrumental in providing many important insights into a range of physical and chemical properties of various molecular and solid-state systems. Their importance to various fields, including materials science, chemical sciences, computational chemistry and device physics, is underscored by the large fraction of available public supercomputing resources devoted to these calculations. As we enter the exascale era, exciting new opportunities to increase simulation numbers, sizes, and accuracies present themselves. In order to realize these promises, the community of electronic structure software developers will however first have to tackle a number of challenges pertaining to the efficient use of new architectures that will rely heavily on massive parallelism and hardware accelerators. This roadmap provides a broad overview of the state-of-the-art in electronic structure calculations and of the various new directions being pursued by the community. It covers 14 electronic structure codes, presenting their current status, their development priorities over the next five years, and their plans towards tackling the challenges and leveraging the opportunities presented by the advent of exascale computing.

View Accepted Manuscript (DOE)

Cite

Export

Save

Research Organization:: Ames Laboratory (AMES), Ames, IA (United States); Argonne National Laboratory (ANL), Argonne, IL (United States); Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States); Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)

Sponsoring Organization:: Engineering and Physical Sciences Research Council (EPSRC); Republic of Latvia; USDOD; USDOE National Nuclear Security Administration (NNSA); USDOE Office of Science (SC); USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division (MSE)

Grant/Contract Number:: 89233218CNA000001; AC02-06CH11357; AC02-07CH11358; AC52-07NA27344; SC0019410

OSTI ID:: 1994518

Report Number(s):: IS-J--11,133; LA-UR--22-28879; LLNL--JRNL-835331

Journal Information:: Modelling and Simulation in Materials Science and Engineering, Journal Name: Modelling and Simulation in Materials Science and Engineering Journal Issue: 6 Vol. 31; ISSN 0965-0393

Publisher:: IOP PublishingCopyright Statement

Country of Publication:: United States

Language:: English

References (148)

Polar Morphologies from First Principles: PbTiO ₃ Films on SrTiO ₃ Substrates and the p(2×Λ) Surface Reconstruction Baker, Jack S.; Bowler, David R. Advanced Theory and Simulations, Vol. 3, Issue 11 https://doi.org/10.1002/adts.202000154	journal	September 2020
Interfacing Q-Chem and CHARMM to perform QM/MM reaction path calculations: Interfacing Q-Chem and CHARMM to Perform QM/MM Reaction Path Calculations Woodcock, H. Lee; Hodošček, Milan; Gilbert, Andrew T. B. Journal of Computational Chemistry, Vol. 28, Issue 9 https://doi.org/10.1002/jcc.20587	journal	March 2007
PARSEC – the pseudopotential algorithm for real-space electronic structure calculations: recent advances and novel applications to nano-structures Kronik, Leeor; Makmal, Adi; Tiago, Murilo L. physica status solidi (b), Vol. 243, Issue 5 https://doi.org/10.1002/pssb.200541463	journal	April 2006
Q-Chem: an engine for innovation: Q-Chem: an engine for innovation Krylov, Anna I.; Gill, Peter M. W. Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 3, Issue 3 https://doi.org/10.1002/wcms.1122	journal	November 2012
Density functional theory calculations of large systems: Interplay between fragments, observables, and computational complexity Dawson, William; Degomme, Augustin; Stella, Martina WIREs Computational Molecular Science, Vol. 12, Issue 3 https://doi.org/10.1002/wcms.1574	journal	October 2021
Efficient Monomer-Based Quantum Chemistry Methods for Molecular and Ionic Clusters Jacobson, Leif D.; Richard, Ryan M.; Lao, Ka Un Annual Reports in Computational Chemistry https://doi.org/10.1016/B978-0-444-62672-1.00002-9	book	January 2013
The GW space-time method for the self-energy of large systems Rieger, Martin M.; Steinbeck, L.; White, I. D. Computer Physics Communications, Vol. 117, Issue 3 https://doi.org/10.1016/S0010-4655(98)00174-X	journal	March 1999
Molecular integrals Over Gaussian Basis Functions Gill, Peter M. W. Advances in Quantum Chemistry https://doi.org/10.1016/S0065-3276(08)60019-2	book	January 1994
Large-scale ab initio calculations based on three levels of parallelization Bottin, François; Leroux, Stéphane; Knyazev, Andrew Computational Materials Science, Vol. 42, Issue 2 https://doi.org/10.1016/j.commatsci.2007.07.019	journal	April 2008
Ab initio molecular simulations with numeric atom-centered orbitals Blum, Volker; Gehrke, Ralf; Hanke, Felix Computer Physics Communications, Vol. 180, Issue 11 https://doi.org/10.1016/j.cpc.2009.06.022	journal	November 2009
A spectrum slicing method for the Kohn–Sham problem Schofield, Grady; Chelikowsky, James R.; Saad, Yousef Computer Physics Communications, Vol. 183, Issue 3 https://doi.org/10.1016/j.cpc.2011.11.005	journal	March 2012
i-PI: A Python interface for ab initio path integral molecular dynamics simulations Ceriotti, Michele; More, Joshua; Manolopoulos, David E. Computer Physics Communications, Vol. 185, Issue 3 https://doi.org/10.1016/j.cpc.2013.10.027	journal	March 2014
Parallel eigensolvers in plane-wave Density Functional Theory Levitt, Antoine; Torrent, Marc Computer Physics Communications, Vol. 187 https://doi.org/10.1016/j.cpc.2014.10.015	journal	February 2015
EPW: Electron–phonon coupling, transport and superconducting properties using maximally localized Wannier functions Poncé, S.; Margine, E. R.; Verdi, C. Computer Physics Communications, Vol. 209 https://doi.org/10.1016/j.cpc.2016.07.028	journal	December 2016
SPARC: Accurate and efficient finite-difference formulation and parallel implementation of Density Functional Theory: Extended systems Ghosh, Swarnava; Suryanarayana, Phanish Computer Physics Communications, Vol. 216 https://doi.org/10.1016/j.cpc.2017.02.019	journal	July 2017
Massively parallel sparse matrix function calculations with NTPoly Dawson, William; Nakajima, Takahito Computer Physics Communications, Vol. 225 https://doi.org/10.1016/j.cpc.2017.12.010	journal	April 2018
i-PI 2.0: A universal force engine for advanced molecular simulations Kapil, Venkat; Rossi, Mariana; Marsalek, Ondrej Computer Physics Communications, Vol. 236 https://doi.org/10.1016/j.cpc.2018.09.020	journal	March 2019
DFT-FE – A massively parallel adaptive finite-element code for large-scale density functional theory calculations Motamarri, Phani; Das, Sambit; Rudraraju, Shiva Computer Physics Communications, Vol. 246 https://doi.org/10.1016/j.cpc.2019.07.016	journal	January 2020
The Abinitproject: Impact, environment and recent developments Gonze, Xavier; Amadon, Bernard; Antonius, Gabriel Computer Physics Communications, Vol. 248 https://doi.org/10.1016/j.cpc.2019.107042	journal	March 2020
GPU acceleration of all-electron electronic structure theory using localized numeric atom-centered basis functions Huhn, William P.; Lange, Björn; Yu, Victor Wen-zhe Computer Physics Communications, Vol. 254 https://doi.org/10.1016/j.cpc.2020.107314	journal	September 2020
Scalable implementation of polynomial filtering for density functional theory calculation in PARSEC Liou, Kai-Hsin; Yang, Chao; Chelikowsky, James R. Computer Physics Communications, Vol. 254 https://doi.org/10.1016/j.cpc.2020.107330	journal	September 2020
ELSI — An open infrastructure for electronic structure solvers Yu, Victor Wen-zhe; Campos, Carmen; Dawson, William Computer Physics Communications, Vol. 256 https://doi.org/10.1016/j.cpc.2020.107459	journal	November 2020
GPU-acceleration of the ELPA2 distributed eigensolver for dense symmetric and hermitian eigenproblems Yu, Victor Wen-zhe; Moussa, Jonathan; Kůs, Pavel Computer Physics Communications, Vol. 262 https://doi.org/10.1016/j.cpc.2020.107808	journal	May 2021
LAMMPS - a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales Thompson, Aidan P.; Aktulga, H. Metin; Berger, Richard Computer Physics Communications, Vol. 271 https://doi.org/10.1016/j.cpc.2021.108171	journal	February 2022
DFT-FE 1.0: A massively parallel hybrid CPU-GPU density functional theory code using finite-element discretization Das, Sambit; Motamarri, Phani; Subramanian, Vishal Computer Physics Communications, Vol. 280 https://doi.org/10.1016/j.cpc.2022.108473	journal	November 2022
turboMagnon – A code for the simulation of spin-wave spectra using the Liouville-Lanczos approach to time-dependent density-functional perturbation theory Gorni, Tommaso; Baseggio, Oscar; Delugas, Pietro Computer Physics Communications, Vol. 280 https://doi.org/10.1016/j.cpc.2022.108500	journal	November 2022
Soft and transferable pseudopotentials from multi-objective optimization Shojaei, Mostafa Faghih; Pask, John E.; Medford, Andrew J. Computer Physics Communications, Vol. 283 https://doi.org/10.1016/j.cpc.2022.108594	journal	February 2023
On spectral quadrature for linear-scaling Density Functional Theory Suryanarayana, Phanish Chemical Physics Letters, Vol. 584 https://doi.org/10.1016/j.cplett.2013.08.035	journal	October 2013
Self-consistent-field calculations using Chebyshev-filtered subspace iteration Zhou, Yunkai; Saad, Yousef; Tiago, Murilo L. Journal of Computational Physics, Vol. 219, Issue 1 https://doi.org/10.1016/j.jcp.2006.03.017	journal	November 2006
Higher-order adaptive finite-element methods for Kohn–Sham density functional theory Motamarri, P.; Nowak, M. R.; Leiter, K. Journal of Computational Physics, Vol. 253 https://doi.org/10.1016/j.jcp.2013.06.042	journal	November 2013
Towards electronic structure-based ab-initio molecular dynamics simulations with hundreds of millions of atoms Schade, Robert; Kenter, Tobias; Elgabarty, Hossam Parallel Computing, Vol. 111 https://doi.org/10.1016/j.parco.2022.102920	journal	July 2022
M-SPARC: Matlab-Simulation Package for Ab-initio Real-space Calculations Xu, Qimen; Sharma, Abhiraj; Suryanarayana, Phanish SoftwareX, Vol. 11 https://doi.org/10.1016/j.softx.2020.100423	journal	January 2020
SPARC: Simulation Package for Ab-initio Real-space Calculations Xu, Qimen; Sharma, Abhiraj; Comer, Benjamin SoftwareX, Vol. 15 https://doi.org/10.1016/j.softx.2021.100709	journal	July 2021
From NWChem to NWChemEx: Evolving with the Computational Chemistry Landscape Kowalski, Karol; Bair, Raymond; Bauman, Nicholas P. Chemical Reviews, Vol. 121, Issue 8 https://doi.org/10.1021/acs.chemrev.0c00998	journal	March 2021
Space-Filling Curves for Real-Space Electronic Structure Calculations Liou, Kai-Hsin; Biller, Ariel; Kronik, Leeor Journal of Chemical Theory and Computation, Vol. 17, Issue 7 https://doi.org/10.1021/acs.jctc.1c00237	journal	June 2021
Natural Charge-Transfer Analysis: Eliminating Spurious Charge-Transfer States in Time-Dependent Density Functional Theory via Diabatization, with Application to Projection-Based Embedding Carter-Fenk, Kevin; Mundy, Christopher J.; Herbert, John M. Journal of Chemical Theory and Computation, Vol. 17, Issue 7 https://doi.org/10.1021/acs.jctc.1c00412	journal	June 2021
Transition-Based Constrained DFT for the Robust and Reliable Treatment of Excitations in Supramolecular Systems Stella, Martina; Thapa, Kritam; Genovese, Luigi Journal of Chemical Theory and Computation, Vol. 18, Issue 5 https://doi.org/10.1021/acs.jctc.1c00548	journal	April 2022
Subsystem Density Functional Theory Augmented by a Delta Learning Approach to Achieve Kohn–Sham Accuracy Pauletti, Michela; Rybkin, Vladimir V.; Iannuzzi, Marcella Journal of Chemical Theory and Computation, Vol. 17, Issue 10 https://doi.org/10.1021/acs.jctc.1c00592	journal	September 2021
Combined First-Principles Calculations of Electron–Electron and Electron–Phonon Self-Energies in Condensed Systems Yang, Han; Govoni, Marco; Kundu, Arpan Journal of Chemical Theory and Computation, Vol. 17, Issue 12 https://doi.org/10.1021/acs.jctc.1c00605	journal	December 2021
Faster Self-Consistent Field (SCF) Calculations on GPU Clusters Barca, Giuseppe M. J.; Alkan, Melisa; Galvez-Vallejo, Jorge L. Journal of Chemical Theory and Computation, Vol. 17, Issue 12 https://doi.org/10.1021/acs.jctc.1c00720	journal	November 2021
Excited-State Properties for Extended Systems: Efficient Hybrid Density Functional Methods Hehn, Anna-Sophia; Sertcan, Beliz; Belleflamme, Fabian Journal of Chemical Theory and Computation, Vol. 18, Issue 7 https://doi.org/10.1021/acs.jctc.2c00144	journal	June 2022
INAQS, a Generic Interface for Nonadiabatic QM/MM Dynamics: Design, Implementation, and Validation for GROMACS/Q-CHEM simulations Cofer-Shabica, D. Vale; Menger, Maximilian F. S. J.; Ou, Qi Journal of Chemical Theory and Computation, Vol. 18, Issue 8 https://doi.org/10.1021/acs.jctc.2c00204	journal	July 2022
Green’s Function Formulation of Quantum Defect Embedding Theory Sheng, Nan; Vorwerk, Christian; Govoni, Marco Journal of Chemical Theory and Computation, Vol. 18, Issue 6 https://doi.org/10.1021/acs.jctc.2c00240	journal	June 2022
GPU Acceleration of Large-Scale Full-Frequency GW Calculations Yu, Victor Wen-zhe; Govoni, Marco Journal of Chemical Theory and Computation, Vol. 18, Issue 8 https://doi.org/10.1021/acs.jctc.2c00241	journal	August 2022
Faster Exact Exchange for Solids via occ-RI-K: Application to Combinatorially Optimized Range-Separated Hybrid Functionals for Simple Solids with Pseudopotentials Near the Basis Set Limit Lee, Joonho; Rettig, Adam; Feng, Xintian Journal of Chemical Theory and Computation, Vol. 18, Issue 12 https://doi.org/10.1021/acs.jctc.2c00742	journal	December 2022
Large Scale Quantum Chemistry with Tensor Processing Units Pederson, Ryan; Kozlowski, John; Song, Ruyi Journal of Chemical Theory and Computation, Vol. 19, Issue 1 https://doi.org/10.1021/acs.jctc.2c00876	journal	December 2022
Toward Fast and Accurate Evaluation of Charge On-Site Energies and Transfer Integrals in Supramolecular Architectures Using Linear Constrained Density Functional Theory (CDFT)-Based Methods Ratcliff, Laura E.; Grisanti, Luca; Genovese, Luigi Journal of Chemical Theory and Computation, Vol. 11, Issue 5 https://doi.org/10.1021/acs.jctc.5b00057	journal	April 2015
Pair–Pair Approximation to the Generalized Many-Body Expansion: An Alternative to the Four-Body Expansion for ab Initio Prediction of Protein Energetics via Molecular Fragmentation Liu, Jie; Herbert, John M. Journal of Chemical Theory and Computation, Vol. 12, Issue 2 https://doi.org/10.1021/acs.jctc.5b00955	journal	January 2016
Efficient Computation of Sparse Matrix Functions for Large-Scale Electronic Structure Calculations: The CheSS Library Mohr, Stephan; Dawson, William; Wagner, Michael Journal of Chemical Theory and Computation, Vol. 13, Issue 10 https://doi.org/10.1021/acs.jctc.7b00348	journal	September 2017
GW100: Comparison of Methods and Accuracy of Results Obtained with the WEST Code Govoni, Marco; Galli, Giulia Journal of Chemical Theory and Computation, Vol. 14, Issue 4 https://doi.org/10.1021/acs.jctc.7b00952	journal	February 2018
Hierarchical Coupling of First-Principles Molecular Dynamics with Advanced Sampling Methods Sevgen, Emre; Giberti, Federico; Sidky, Hythem Journal of Chemical Theory and Computation, Vol. 14, Issue 6 https://doi.org/10.1021/acs.jctc.8b00192	journal	April 2018
Calculation of Quantum Chemical Two-Electron Integrals by Applying Compiler Technology on GPU Tornai, Gábor János; Ladjánszki, István; Rák, Ádám Journal of Chemical Theory and Computation, Vol. 15, Issue 10 https://doi.org/10.1021/acs.jctc.9b00560	journal	September 2019
Automated Fitting of Neural Network Potentials at Coupled Cluster Accuracy: Protonated Water Clusters as Testing Ground Schran, Christoph; Behler, Jörg; Marx, Dominik Journal of Chemical Theory and Computation, Vol. 16, Issue 1 https://doi.org/10.1021/acs.jctc.9b00805	journal	November 2019
Energy-Screened Many-Body Expansion: A Practical Yet Accurate Fragmentation Method for Quantum Chemistry Liu, Kuan-Yu; Herbert, John M. Journal of Chemical Theory and Computation, Vol. 16, Issue 1 https://doi.org/10.1021/acs.jctc.9b01095	journal	November 2019
Complexity Reduction in Density Functional Theory Calculations of Large Systems: System Partitioning and Fragment Embedding Dawson, William; Mohr, Stephan; Ratcliff, Laura E. Journal of Chemical Theory and Computation, Vol. 16, Issue 5 https://doi.org/10.1021/acs.jctc.9b01152	journal	March 2020
Free-Energy Landscape and Isomerization Rates of Au₄ Clusters at Finite Temperatures Shi, Jiale; Huang, Shanghui; Gygi, François The Journal of Physical Chemistry A, Vol. 126, Issue 21 https://doi.org/10.1021/acs.jpca.2c02732	journal	May 2022
Neural Network Sampling of the Free Energy Landscape for Nitrogen Dissociation on Ruthenium Lee, Elizabeth M. Y.; Ludwig, Thomas; Yu, Boyuan The Journal of Physical Chemistry Letters, Vol. 12, Issue 11 https://doi.org/10.1021/acs.jpclett.1c00195	journal	March 2021
Fragment-Based Calculations of Enzymatic Thermochemistry Require Dielectric Boundary Conditions Bowling, Paige E.; Broderick, Dustin R.; Herbert, John M. The Journal of Physical Chemistry Letters, Vol. 14, Issue 16 https://doi.org/10.1021/acs.jpclett.3c00533	journal	April 2023
Toward GW Calculations on Thousands of Atoms Wilhelm, Jan; Golze, Dorothea; Talirz, Leopold The Journal of Physical Chemistry Letters, Vol. 9, Issue 2 https://doi.org/10.1021/acs.jpclett.7b02740	journal	January 2018
Auxiliary Density Matrix Methods for Hartree−Fock Exchange Calculations Guidon, Manuel; Hutter, Jürg; VandeVondele, Joost Journal of Chemical Theory and Computation, Vol. 6, Issue 8 https://doi.org/10.1021/ct1002225	journal	July 2010
Stable and Efficient Linear Scaling First-Principles Molecular Dynamics for 10000+ Atoms Arita, Michiaki; Bowler, David R.; Miyazaki, Tsuyoshi Journal of Chemical Theory and Computation, Vol. 10, Issue 12 https://doi.org/10.1021/ct500847y	journal	November 2014
Large Scale GW Calculations Govoni, Marco; Galli, Giulia Journal of Chemical Theory and Computation, Vol. 11, Issue 6 https://doi.org/10.1021/ct500958p	journal	May 2015
Achieving the CCSD(T) Basis-Set Limit in Sizable Molecular Clusters: Counterpoise Corrections for the Many-Body Expansion Richard, Ryan M.; Lao, Ka Un; Herbert, John M. The Journal of Physical Chemistry Letters, Vol. 4, Issue 16 https://doi.org/10.1021/jz401368u	journal	July 2013
Exact exchange-correlation potentials from ground-state electron densities Kanungo, Bikash; Zimmerman, Paul M.; Gavini, Vikram Nature Communications, Vol. 10, Issue 1 https://doi.org/10.1038/s41467-019-12467-0	journal	October 2019
Code interoperability extends the scope of quantum simulations Govoni, Marco; Whitmer, Jonathan; de Pablo, Juan npj Computational Materials, Vol. 7, Issue 1 https://doi.org/10.1038/s41524-021-00501-z	journal	February 2021
The NOMAD Artificial-Intelligence Toolkit: turning materials-science data into knowledge and understanding Sbailò, Luigi; Fekete, Ádám; Ghiringhelli, Luca M. npj Computational Materials, Vol. 8, Issue 1 https://doi.org/10.1038/s41524-022-00935-z	journal	December 2022
FAIR data enabling new horizons for materials research Scheffler, Matthias; Aeschlimann, Martin; Albrecht, Martin Nature, Vol. 604, Issue 7907 https://doi.org/10.1038/s41586-022-04501-x	journal	April 2022
High-throughput density-functional perturbation theory phonons for inorganic materials Petretto, Guido; Dwaraknath, Shyam; P. C. Miranda, Henrique Scientific Data, Vol. 5, Issue 1 https://doi.org/10.1038/sdata.2018.65	journal	May 2018
Qresp, a tool for curating, discovering and exploring reproducible scientific papers Govoni, Marco; Munakami, Milson; Tanikanti, Aditya Scientific Data, Vol. 6, Issue 1 https://doi.org/10.1038/sdata.2019.2	journal	January 2019
Optimized multi-site local orbitals in the large-scale DFT program CONQUEST Nakata, Ayako; Bowler, David R.; Miyazaki, Tsuyoshi Physical Chemistry Chemical Physics, Vol. 17, Issue 47 https://doi.org/10.1039/C5CP00934K	journal	January 2015
High order forces and nonlocal operators in a Kohn–Sham Hamiltonian Scott Bobbitt, N.; Schofield, Grady; Lena, Charles Physical Chemistry Chemical Physics, Vol. 17, Issue 47 https://doi.org/10.1039/C5CP02561C	journal	January 2015
Real-space numerical grid methods in quantum chemistry Frediani, Luca; Sundholm, Dage Physical Chemistry Chemical Physics, Vol. 17, Issue 47 https://doi.org/10.1039/C5CP90198G	journal	January 2015
Efficient and low-scaling linear-response time-dependent density functional theory implementation for core-level spectroscopy of large and periodic systems Bussy, Augustin; Hutter, Jürg Physical Chemistry Chemical Physics, Vol. 23, Issue 8 https://doi.org/10.1039/D0CP06164F	journal	January 2021
Machine learning dielectric screening for the simulation of excited state properties of molecules and materials Dong, Sijia S.; Govoni, Marco; Galli, Giulia Chemical Science, Vol. 12, Issue 13 https://doi.org/10.1039/D1SC00503K	journal	January 2021
Discovery of SARS-CoV-2 M^pro peptide inhibitors from modelling substrate and ligand binding Chan, H. T. Henry; Moesser, Marc A.; Walters, Rebecca K. Chemical Science, Vol. 12, Issue 41 https://doi.org/10.1039/D1SC03628A	journal	January 2021
Inner-shell spectroscopy by the Gaussian and augmented plane wave method Iannuzzi, Marcella; Hutter, J?rg Physical Chemistry Chemical Physics, Vol. 9, Issue 13 https://doi.org/10.1039/b615522g	journal	January 2007
Revised self-consistent continuum solvation in electronic-structure calculations Andreussi, Oliviero; Dabo, Ismaila; Marzari, Nicola The Journal of Chemical Physics, Vol. 136, Issue 6 https://doi.org/10.1063/1.3676407	journal	February 2012
An efficient and near linear scaling pair natural orbital based local coupled cluster method Riplinger, Christoph; Neese, Frank The Journal of Chemical Physics, Vol. 138, Issue 3 https://doi.org/10.1063/1.4773581	journal	January 2013
Fragment approach to constrained density functional theory calculations using Daubechies wavelets Ratcliff, Laura E.; Genovese, Luigi; Mohr, Stephan The Journal of Chemical Physics, Vol. 142, Issue 23 https://doi.org/10.1063/1.4922378	journal	June 2015
Understanding the many-body expansion for large systems. II. Accuracy considerations Lao, Ka Un; Liu, Kuan-Yu; Richard, Ryan M. The Journal of Chemical Physics, Vol. 144, Issue 16 https://doi.org/10.1063/1.4947087	journal	April 2016
Geometry optimization made simple with translation and rotation coordinates Wang, Lee-Ping; Song, Chenchen The Journal of Chemical Physics, Vol. 144, Issue 21 https://doi.org/10.1063/1.4952956	journal	June 2016
SSAGES: Software Suite for Advanced General Ensemble Simulations Sidky, Hythem; Colón, Yamil J.; Helfferich, Julian The Journal of Chemical Physics, Vol. 148, Issue 4 https://doi.org/10.1063/1.5008853	journal	January 2018
Discrete discontinuous basis projection method for large-scale electronic structure calculations Xu, Qimen; Suryanarayana, Phanish; Pask, John E. The Journal of Chemical Physics, Vol. 149, Issue 9 https://doi.org/10.1063/1.5037794	journal	September 2018
Analytic gradient for the QM/MM-Ewald method using charges derived from the electrostatic potential: Theory, implementation, and application to ab initio molecular dynamics simulation of the aqueous electron Holden, Zachary C.; Rana, Bhaskar; Herbert, John M. The Journal of Chemical Physics, Vol. 150, Issue 14 https://doi.org/10.1063/1.5089673	journal	April 2019
Fantasy versus reality in fragment-based quantum chemistry Herbert, John M. The Journal of Chemical Physics, Vol. 151, Issue 17 https://doi.org/10.1063/1.5126216	journal	November 2019
ABINIT: Overview and focus on selected capabilities Romero, Aldo H.; Allan, Douglas C.; Amadon, Bernard The Journal of Chemical Physics, Vol. 152, Issue 12 https://doi.org/10.1063/1.5144261	journal	March 2020
Flexibilities of wavelets as a computational basis set for large-scale electronic structure calculations Ratcliff, Laura E.; Dawson, William; Fisicaro, Giuseppe The Journal of Chemical Physics, Vol. 152, Issue 19 https://doi.org/10.1063/5.0004792	journal	May 2020
NWChem: Past, present, and future Aprà, E.; Bylaska, E. J.; de Jong, W. A. The Journal of Chemical Physics, Vol. 152, Issue 18 https://doi.org/10.1063/5.0004997	journal	May 2020
Large scale and linear scaling DFT with the CONQUEST code Nakata, Ayako; Baker, Jack S.; Mujahed, Shereif Y. The Journal of Chemical Physics, Vol. 152, Issue 16 https://doi.org/10.1063/5.0005074	journal	April 2020
Q uantum ESPRESSO toward the exascale Giannozzi, Paolo; Baseggio, Oscar; Bonfà, Pietro The Journal of Chemical Physics, Vol. 152, Issue 15 https://doi.org/10.1063/5.0005082	journal	April 2020
Recent developments in the general atomic and molecular electronic structure system Barca, Giuseppe M. J.; Bertoni, Colleen; Carrington, Laura The Journal of Chemical Physics, Vol. 152, Issue 15 https://doi.org/10.1063/5.0005188	journal	April 2020
CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations Kühne, Thomas D.; Iannuzzi, Marcella; Del Ben, Mauro The Journal of Chemical Physics, Vol. 152, Issue 19 https://doi.org/10.1063/5.0007045	journal	May 2020
The CECAM electronic structure library and the modular software development paradigm Oliveira, Micael J. T.; Papior, Nick; Pouillon, Yann The Journal of Chemical Physics, Vol. 153, Issue 2 https://doi.org/10.1063/5.0012901	journal	July 2020
Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package Epifanovsky, Evgeny; Gilbert, Andrew T. B.; Feng, Xintian The Journal of Chemical Physics, Vol. 155, Issue 8 https://doi.org/10.1063/5.0055522	journal	August 2021
Approaching the basis set limit in Gaussian-orbital-based periodic calculations with transferability: Performance of pure density functionals for simple semiconductors Lee, Joonho; Feng, Xintian; Cunha, Leonardo A. The Journal of Chemical Physics, Vol. 155, Issue 16 https://doi.org/10.1063/5.0069177	journal	October 2021
Double-hybrid density functionals for the condensed phase: Gradients, stress tensor, and auxiliary-density matrix method acceleration Stein, Frederick; Hutter, Jürg The Journal of Chemical Physics, Vol. 156, Issue 7 https://doi.org/10.1063/5.0082327	journal	February 2022
TAMM: Tensor algebra for many-body methods Mutlu, Erdal; Panyala, Ajay; Gawande, Nitin The Journal of Chemical Physics, Vol. 159, Issue 2 https://doi.org/10.1063/5.0142433	journal	July 2023
GPU acceleration of local and semilocal density functional calculations in the SPARC electronic structure code Sharma, Abhiraj; Metere, Alfredo; Suryanarayana, Phanish The Journal of Chemical Physics, Vol. 158, Issue 20 https://doi.org/10.1063/5.0147249	journal	May 2023
Protein–ligand interactions from a quantum fragmentation perspective: The case of the SARS-CoV-2 main protease interacting with α-ketoamide inhibitors Genovese, Luigi; Dawson, William; Nakajima, Takahito The Journal of Chemical Physics, Vol. 158, Issue 21 https://doi.org/10.1063/5.0148064	journal	June 2023
\mathcal{O}(N) methods in electronic structure calculations Bowler, D. R.; Miyazaki, T. Reports on Progress in Physics, Vol. 75, Issue 3 https://doi.org/10.1088/0034-4885/75/3/036503	journal	February 2012
QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials Giannozzi, Paolo; Baroni, Stefano; Bonini, Nicola Journal of Physics: Condensed Matter, Vol. 21, Issue 39, Article No. 395502 https://doi.org/10.1088/0953-8984/21/39/395502	journal	September 2009
The ELPA library: scalable parallel eigenvalue solutions for electronic structure theory and computational science Marek, A.; Blum, V.; Johanni, R. Journal of Physics: Condensed Matter, Vol. 26, Issue 21 https://doi.org/10.1088/0953-8984/26/21/213201	journal	May 2014
exciting: a full-potential all-electron package implementing density-functional theory and many-body perturbation theory Gulans, Andris; Kontur, Stefan; Meisenbichler, Christian Journal of Physics: Condensed Matter, Vol. 26, Issue 36 https://doi.org/10.1088/0953-8984/26/36/363202	journal	August 2014
The atomic simulation environment—a Python library for working with atoms Hjorth Larsen, Ask; Jørgen Mortensen, Jens; Blomqvist, Jakob Journal of Physics: Condensed Matter, Vol. 29, Issue 27 https://doi.org/10.1088/1361-648X/aa680e	journal	June 2017
Advanced capabilities for materials modelling with Quantum ESPRESSO Giannozzi, P.; Andreussi, O.; Brumme, T. Journal of Physics: Condensed Matter, Vol. 29, Issue 46 https://doi.org/10.1088/1361-648X/aa8f79	journal	October 2017
Pseudo-fragment approach for extended systems derived from linear-scaling DFT Ratcliff, Laura E.; Genovese, Luigi Journal of Physics: Condensed Matter, Vol. 31, Issue 28 https://doi.org/10.1088/1361-648X/ab1664	journal	April 2019
Fast hybrid density-functional computations using plane-wave basis sets Carnimeo, Ivan; Baroni, Stefano; Giannozzi, Paolo Electronic Structure, Vol. 1, Issue 1 https://doi.org/10.1088/2516-1075/aaf7d4	journal	February 2019
All-electron full-potential implementation of real-time TDDFT in exciting Rodrigues Pela, Ronaldo; Draxl, Claudia Electronic Structure, Vol. 3, Issue 3 https://doi.org/10.1088/2516-1075/ac0c26	journal	July 2021
Ehrenfest dynamics implemented in the all-electron package exciting Pela, Ronaldo Rodrigues; Draxl, Claudia Electronic Structure, Vol. 4, Issue 3 https://doi.org/10.1088/2516-1075/ac7afc	journal	July 2022
Simulating the Electronic Structure of Spin Defects on Quantum Computers Huang, Benchen; Govoni, Marco; Galli, Giulia PRX Quantum, Vol. 3, Issue 1 https://doi.org/10.1103/PRXQuantum.3.010339	journal	March 2022
On-the-fly machine learning force field generation: Application to melting points Jinnouchi, Ryosuke; Karsai, Ferenc; Kresse, Georg Physical Review B, Vol. 100, Issue 1 https://doi.org/10.1103/PhysRevB.100.014105	journal	July 2019
Real time time-dependent density functional theory using higher order finite-element methods Kanungo, Bikash; Gavini, Vikram Physical Review B, Vol. 100, Issue 11 https://doi.org/10.1103/PhysRevB.100.115148	journal	September 2019
First-principles study of topologically protected vortices and ferroelectric domain walls in hexagonal YGaO 3 Småbråten, Didrik R.; Nakata, Ayako; Meier, Dennis Physical Review B, Vol. 102, Issue 14 https://doi.org/10.1103/PhysRevB.102.144103	journal	October 2020
Real-space density functional theory adapted to cyclic and helical symmetry: Application to torsional deformation of carbon nanotubes Sharma, Abhiraj; Suryanarayana, Phanish Physical Review B, Vol. 103, Issue 3 https://doi.org/10.1103/PhysRevB.103.035101	journal	January 2021
Basis functions for linear-scaling first-principles calculations Hernández, E.; Gillan, M. J.; Goringe, C. M. Physical Review B, Vol. 55, Issue 20 https://doi.org/10.1103/PhysRevB.55.13485	journal	May 1997
Accurate all-electron G 0 W 0 quasiparticle energies employing the full-potential augmented plane-wave method Nabok, Dmitrii; Gulans, Andris; Draxl, Claudia Physical Review B, Vol. 94, Issue 3 https://doi.org/10.1103/PhysRevB.94.035118	journal	July 2016
Large-scale all-electron density functional theory calculations using an enriched finite-element basis Kanungo, Bikash; Gavini, Vikram Physical Review B, Vol. 95, Issue 3 https://doi.org/10.1103/PhysRevB.95.035112	journal	January 2017
Addressing electron-hole correlation in core excitations of solids: An all-electron many-body approach from first principles Vorwerk, Christian; Cocchi, Caterina; Draxl, Claudia Physical Review B, Vol. 95, Issue 15 https://doi.org/10.1103/PhysRevB.95.155121	journal	April 2017
Hybrid solvation models for bulk, interface, and membrane: Reference interaction site methods coupled with density functional theory Nishihara, S.; Otani, M. Physical Review B, Vol. 96, Issue 11 https://doi.org/10.1103/PhysRevB.96.115429	journal	September 2017
Automation methodologies and large-scale validation for G W : Towards high-throughput G W calculations van Setten, M. J.; Giantomassi, M.; Gonze, X. Physical Review B, Vol. 96, Issue 15 https://doi.org/10.1103/PhysRevB.96.155207	journal	October 2017
Microhartree precision in density functional theory calculations Gulans, Andris; Kozhevnikov, Anton; Draxl, Claudia Physical Review B, Vol. 97, Issue 16 https://doi.org/10.1103/PhysRevB.97.161105	journal	April 2018
Equation of state of boron nitride combining computation, modeling, and experiment Zhang, Shuai; Lazicki, Amy; Militzer, Burkhard Physical Review B, Vol. 99, Issue 16 https://doi.org/10.1103/PhysRevB.99.165103	journal	April 2019
Compact Representations of Kohn-Sham Invariant Subspaces Gygi, François Physical Review Letters, Vol. 102, Issue 16 https://doi.org/10.1103/PhysRevLett.102.166406	journal	April 2009
Finite-Field Approach to Solving the Bethe-Salpeter Equation Nguyen, Ngoc Linh; Ma, He; Govoni, Marco Physical Review Letters, Vol. 122, Issue 23 https://doi.org/10.1103/PhysRevLett.122.237402	journal	June 2019
Electron-Phonon beyond Fröhlich: Dynamical Quadrupoles in Polar and Covalent Solids Brunin, Guillaume; Miranda, Henrique Pereira Coutada; Giantomassi, Matteo Physical Review Letters, Vol. 125, Issue 13 https://doi.org/10.1103/PhysRevLett.125.136601	journal	September 2020
Origin of Ferroelectric Domain Wall Alignment with Surface Trenches in Ultrathin Films Baker, Jack S.; Bowler, David R. Physical Review Letters, Vol. 127, Issue 24 https://doi.org/10.1103/PhysRevLett.127.247601	journal	December 2021
Unified Approach for Molecular Dynamics and Density-Functional Theory Car, R.; Parrinello, M. Physical Review Letters, Vol. 55, Issue 22 https://doi.org/10.1103/PhysRevLett.55.2471	journal	November 1985
Finite-difference-pseudopotential method: Electronic structure calculations without a basis Chelikowsky, James R.; Troullier, N.; Saad, Y. Physical Review Letters, Vol. 72, Issue 8 https://doi.org/10.1103/PhysRevLett.72.1240	journal	February 1994
Efficient and Accurate Car-Parrinello-like Approach to Born-Oppenheimer Molecular Dynamics Kühne, Thomas D.; Krack, Matthias; Mohamed, Fawzi R. Physical Review Letters, Vol. 98, Issue 6 https://doi.org/10.1103/PhysRevLett.98.066401	journal	February 2007
Searching for materials with high refractive index and wide band gap: A first-principles high-throughput study Naccarato, Francesco; Ricci, Francesco; Suntivich, Jin Physical Review Materials, Vol. 3, Issue 4 https://doi.org/10.1103/PhysRevMaterials.3.044602	journal	April 2019
Transversal flexoelectric coefficient for nanostructures at finite deformations from first principles Codony, David; Arias, Irene; Suryanarayana, Phanish Physical Review Materials, Vol. 5, Issue 3 https://doi.org/10.1103/PhysRevMaterials.5.L030801	journal	March 2021
Hybrid excitations at the interface between a MoS2 monolayer and organic molecules: A first-principles study Gonzalez Oliva, Ignacio; Caruso, Fabio; Pavone, Pasquale Physical Review Materials, Vol. 6, Issue 5 https://doi.org/10.1103/PhysRevMaterials.6.054004	journal	May 2022
Parallel quantum chemistry on noisy intermediate-scale quantum computers Schade, Robert; Bauer, Carsten; Tamoev, Konstantin Physical Review Research, Vol. 4, Issue 3 https://doi.org/10.1103/PhysRevResearch.4.033160	journal	August 2022
Phonons and related crystal properties from density-functional perturbation theory Baroni, Stefano; de Gironcoli, Stefano; Dal Corso, Andrea Reviews of Modern Physics, Vol. 73, Issue 2 https://doi.org/10.1103/RevModPhys.73.515	journal	July 2001
VeriTracer: Context-enriched tracer for floating-point arithmetic analysis Chatelain, Yohan; De Oliveira Castro, Pablo; Petit, Eric 2018 IEEE 25th Symposium on Computer Arithmetic (ARITH) https://doi.org/10.1109/ARITH.2018.8464687	conference	June 2018
Computing and Compressing Electron Repulsion Integrals on FPGAs Wu, Xin; Kenter, Tobias; Schade, Robert 2023 IEEE 31st Annual International Symposium on Field-Programmable Custom Computing Machines (FCCM) https://doi.org/10.1109/FCCM57271.2023.00026	conference	May 2023
Developing a Computational Chemistry Framework for the Exascale Era Richard, Ryan M.; Bertoni, Colleen; Boschen, Jeffery S. Computing in Science & Engineering, Vol. 21, Issue 2 https://doi.org/10.1109/MCSE.2018.2884921	journal	March 2019
Reproducibility in density functional theory calculations of solids Lejaeghere, K.; Bihlmayer, G.; Bjorkman, T. Science, Vol. 351, Issue 6280 https://doi.org/10.1126/science.aad3000	journal	March 2016
Numerical Methods for Electronic Structure Calculations of Materials Saad, Yousef; Chelikowsky, James R.; Shontz, Suzanne M. SIAM Review, Vol. 52, Issue 1 https://doi.org/10.1137/060651653	journal	January 2010
Scalable task-based algorithm for multiplication of block-rank-sparse matrices Calvin, Justus A.; Lewis, Cannada A.; Valeev, Edward F. SC15: The International Conference for High Performance Computing, Networking, Storage and Analysis, Proceedings of the 5th Workshop on Irregular Applications: Architectures and Algorithms https://doi.org/10.1145/2833179.2833186	conference	November 2015
Architecture of Qbox: A scalable first-principles molecular dynamics code Gygi, F. IBM Journal of Research and Development, Vol. 52, Issue 1.2 https://doi.org/10.1147/rd.521.0137	journal	January 2008
Breaking the exascale barrier for the electronic structure problem in ab-initio molecular dynamics Schade, Robert; Kenter, Tobias; Elgabarty, Hossam The International Journal of High Performance Computing Applications https://doi.org/10.1177/10943420231177631	journal	May 2023
FHI-vibes: Ab Initio Vibrational Simulations Knoop, Florian; Purcell, Thomas; Scheffler, Matthias Journal of Open Source Software, Vol. 5, Issue 56 https://doi.org/10.21105/joss.02671	journal	December 2020
GIMS: Graphical Interface for Materials Simulations Kokott, Sebastian; Hurtado, Iker; Vorwerk, Christian Journal of Open Source Software, Vol. 6, Issue 57 https://doi.org/10.21105/joss.02767	journal	January 2021
excitingtools: An exciting Workflow Tool Buccheri, Alexander; Peschel, Fabian; Maurer, Benedikt Journal of Open Source Software, Vol. 8, Issue 85 https://doi.org/10.21105/joss.05148	journal	May 2023
Fast optical absorption spectra calculations for periodic solid state systems Henneke, Felix; Lin, Lin; Vorwerk, Christian Communications in Applied Mathematics and Computational Science, Vol. 15, Issue 1 https://doi.org/10.2140/camcos.2020.15.89	journal	January 2020
High-throughput Density-Functional Perturbation Theory phonons for inorganic materials [Supplemental Data] Petretto, Guido; Dwaraknath, Shyam; Miranda, Henrique P. C. figshare-Supplementary information for journal article at DOI: 10.1038/sdata.2018.65, 3 files https://doi.org/10.6084/m9.figshare.c.3938023.v1	collection	April 2018
Highly accurate local basis sets for large-scale DFT calculations in conquest Bowler, David R.; Baker, Jack S.; Poulton, Jack T. L. Japanese Journal of Applied Physics, Vol. 58, Issue 10 https://doi.org/10.7567/1347-4065/ab45af	journal	October 2019

Similar Records

Simulations in the era of exascale computing

Journal Article · 2023 · Nature Reviews. Materials · OSTI ID:1995514

Chang, Choongseok; Deringer, Volker L.; Katti, Kalpana S.; +2 more

Preparing MPICH for exascale

Journal Article · 2025 · International Journal of High Performance Computing Applications · OSTI ID:2506860

Guo, Yanfei; Raffenetti, Ken; Zhou, Hui; +26 more

Developing a Computational Chemistry Framework for the Exascale Era

Journal Article · 2018 · Computing in Science and Engineering · OSTI ID:1487205

Richard, Ryan M.; Bertoni, Colleen; Boschen, Jeffery S.; +6 more

Related Subjects

36 MATERIALS SCIENCE
70 PLASMA PHYSICS AND FUSION TECHNOLOGY
electronic structure calculations
electronic structure calculations
modeling and simulation
materials science
modeling and simulation

Title: Roadmap on electronic structure codes in the exascale era

Citation Formats

References (148)

Similar Records

Related Subjects