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Title: Challenges in large scale quantum mechanical calculations

Abstract

During the past decades, quantum mechanical methods have undergone an amazing transition from pioneering investigations of experts into a wide range of practical applications, made by a vast community of researchers. First principles calculations of systems containing up to a few hundred atoms have become a standard in many branches of science. The sizes of the systems which can be simulated have increased even further during recent years, and quantum‐mechanical calculations of systems up to many thousands of atoms are nowadays possible. This opens up new appealing possibilities, in particular for interdisciplinary work, bridging together communities of different needs and sensibilities. In this review we will present the current status of this topic, and will also give an outlook on the vast multitude of applications, challenges, and opportunities stimulated by electronic structure calculations, making this field an important working tool and bringing together researchers of many different domains. WIREs Comput Mol Sci 2017, 7:e1290. doi: 10.1002/wcms.1290 This article is categorized under: Structure and Mechanism > Computational Materials Science Electronic Structure Theory > Ab Initio Electronic Structure Methods Electronic Structure Theory > Density Functional Theory

Authors:
 [1];  [2];  [2];  [3];  [4];  [3]
+ Show Author Affiliations
  1. Argonne Leadership Computing Facility Argonne National Laboratory Lemon IL USA
  2. Department of Computer Applications in Science and Engineering Barcelona Supercomputing Center (BSC‐CNS) Barcelona Spain
  3. University Grenoble Alpes INAC‐MEM Grenoble France, CEA, INAC‐MEM Grenoble France
  4. Laboratoire de Biologie Structurale et Radiologie, Service de Bioénergétique, Biologie Structurale et Mécanisme Institut de Biologie et de Technologie de Saclay, CEA Saclay Gif‐sur‐Yvette Cedex France
Publication Date:
Sponsoring Org.:
USDOE
OSTI Identifier:
1401501
Resource Type:
Publisher's Accepted Manuscript
Journal Name:
Wiley Interdisciplinary Reviews: Computational Molecular Science
Additional Journal Information:
Journal Name: Wiley Interdisciplinary Reviews: Computational Molecular Science Journal Volume: 7 Journal Issue: 1; Journal ID: ISSN 1759-0876
Publisher:
Wiley Blackwell (John Wiley & Sons)
Country of Publication:
United States
Language:
English

Citation Formats

Ratcliff, Laura E., Mohr, Stephan, Huhs, Georg, Deutsch, Thierry, Masella, Michel, and Genovese, Luigi. Challenges in large scale quantum mechanical calculations. United States: N. p., 2016. Web. doi:10.1002/wcms.1290.
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Ratcliff, Laura E., Mohr, Stephan, Huhs, Georg, Deutsch, Thierry, Masella, Michel, & Genovese, Luigi. Challenges in large scale quantum mechanical calculations. United States. https://doi.org/10.1002/wcms.1290
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Ratcliff, Laura E., Mohr, Stephan, Huhs, Georg, Deutsch, Thierry, Masella, Michel, and Genovese, Luigi. Mon . "Challenges in large scale quantum mechanical calculations". United States. https://doi.org/10.1002/wcms.1290.
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@article{osti_1401501,
title = {Challenges in large scale quantum mechanical calculations},
author = {Ratcliff, Laura E. and Mohr, Stephan and Huhs, Georg and Deutsch, Thierry and Masella, Michel and Genovese, Luigi},
abstractNote = {During the past decades, quantum mechanical methods have undergone an amazing transition from pioneering investigations of experts into a wide range of practical applications, made by a vast community of researchers. First principles calculations of systems containing up to a few hundred atoms have become a standard in many branches of science. The sizes of the systems which can be simulated have increased even further during recent years, and quantum‐mechanical calculations of systems up to many thousands of atoms are nowadays possible. This opens up new appealing possibilities, in particular for interdisciplinary work, bridging together communities of different needs and sensibilities. In this review we will present the current status of this topic, and will also give an outlook on the vast multitude of applications, challenges, and opportunities stimulated by electronic structure calculations, making this field an important working tool and bringing together researchers of many different domains. WIREs Comput Mol Sci 2017, 7:e1290. doi: 10.1002/wcms.1290 This article is categorized under: Structure and Mechanism > Computational Materials Science Electronic Structure Theory > Ab Initio Electronic Structure Methods Electronic Structure Theory > Density Functional Theory},
doi = {10.1002/wcms.1290},
journal = {Wiley Interdisciplinary Reviews: Computational Molecular Science},
number = 1,
volume = 7,
place = {United States},
year = {Mon Nov 07 00:00:00 EST 2016},
month = {Mon Nov 07 00:00:00 EST 2016}
}
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Third-order density-functional tight-binding combined with the fragment molecular orbital method
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Tight-binding electronic-structure calculations and tight-binding molecular dynamics with localized orbitals
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Density functional theory for systems of very many atoms
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Computational Enzyme Design
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Low-order scaling local electron correlation methods. V. Connected triples beyond (T): Linear scaling local CCSDT-1b
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The total molecular dipole moment for liquid water
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Short-Range to Long-Range Charge-Transfer Excitations in the Zincbacteriochlorin-Bacteriochlorin Complex: A Bethe-Salpeter Study
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Molecular Mechanical and Molecular Dynamic Simulations of Glycoproteins and Oligosaccharides. 1. GLYCAM_93 Parameter Development
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Forces and stress in second order Møller-Plesset perturbation theory for condensed phase systems within the resolution-of-identity Gaussian and plane waves approach
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Development of the four-body corrected fragment molecular orbital (FMO4) method
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Linear scaling methods for electronic structure calculations and quantum molecular dynamics simulations
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Daubechies wavelets as a basis set for density functional pseudopotential calculations
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Density-matrix electronic-structure method with linear system-size scaling
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Comparison of two genres for linear scaling in density functional theory: Purification and density matrix minimization methods
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Subsystem density-functional theory: Subsystem density-functional theory
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Analytic gradient for the adaptive frozen orbital bond detachment in the fragment molecular orbital method
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QM/MM Methods for Biomolecular Systems
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Recent progress in linear-scaling density functional calculations with plane waves and pseudopotentials: the ONETEP code
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Comparison of multiple Amber force fields and development of improved protein backbone parameters
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Electronic structure and aromaticity of large-scale hexagonal graphene nanoflakes
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Molecular orbital analysis based on fragment molecular orbital scheme
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A Second Generation Force Field for the Simulation of Proteins, Nucleic Acids, and Organic Molecules
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Natural bond orbital analysis in the ONETEP code: Applications to large protein systems
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The melting point of lithium: an orbital-free first-principles molecular dynamics study
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A well-behaved electrostatic potential based method using charge restraints for deriving atomic charges: the RESP model
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Machine Learning for Quantum Mechanical Properties of Atoms in Molecules
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Linear-Scaling ab-initio Calculations for Large and Complex Systems
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Introducing PROFESS 3.0: An advanced program for orbital-free density functional theory molecular dynamics simulations
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Accurate and efficient linear scaling DFT calculations with universal applicability
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Novel Structural Features of CDK Inhibition Revealed by an ab Initio Computational Method Combined with Dynamic Simulations
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Generalization of the density-matrix method to a nonorthogonal basis
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General atomic and molecular electronic structure system
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A new force field for molecular mechanical simulation of nucleic acids and proteins
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Lennard−Jones Parameters for B3LYP/CHARMM27 QM/MM Modeling of Nucleic Acid Bases
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The SIESTA method for ab initio order- N materials simulation
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Extended Born-Oppenheimer Molecular Dynamics
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Recent progress in linear scaling ab initio electronic structure techniques
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Efficient implementation of the nonequilibrium Green function method for electronic transport calculations
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Binding of Influenza A Virus Hemagglutinin to the Sialoside Receptor Is Not Controlled by the Homotropic Allosteric Effect
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O ( N ) LDA + U electronic structure calculation method based on the nonorthogonal pseudoatomic orbital basis
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Interatomic potentials for ionic systems with density functional accuracy based on charge densities obtained by a neural network
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Sparsity of the Density Matrix in Kohn-Sham Density Functional Theory and an Assessment of Linear System-Size Scaling Methods
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Density-Functional Tight-Binding Combined with the Fragment Molecular Orbital Method
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Efficient and Accurate Fragmentation Methods
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Some Recent Advances in Density Matrix Theory
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Efficient integration for all-electron electronic structure calculation using numeric basis functions
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Wavelets
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Automated Force Field Parameterization for Nonpolarizable and Polarizable Atomic Models Based on Ab Initio Target Data
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A new definition of cavities for the computation of solvation free energies by the polarizable continuum model
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Random close packing in protein cores
journal, March 2016

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