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References from Divide-and-conquer quantum mechanical material simulations with exascale supercomputers. Local targets link to admitted publications; unresolved targets remain external evidence.
Unresolved reference
2010 · External reference
The free lunch is over: a fundamental turn toward concurrency in software
2005 · External reference
Unresolved reference
2010 · External reference
Unresolved reference
External reference
Introduction to the Titan machine
External reference
Single Instruction stream, Multiple Data streams (SIMD) architectures
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Unresolved reference
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High-performance and scalable MPI over InfiniBand with reduced memory usage: an in-depth performance analysis
10.1145/1188455.1188565 · 2006 · External reference
Unresolved reference
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Unresolved reference
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A survey of codes and algorithms used in NERSC material science allocations
2006 · External reference
QM/MM methods for biomolecular systems
10.1002/anie.200802019 · 2009 · External reference
Inhomogeneous electron gas
10.1103/physrev.136.b864 · 1964 · External reference
Self-consistent equations including exchange and correlation effects
10.1103/physrev.140.a1133 · 1965 · External reference
Perspective: fifty years of density-functional theory in chemical physics
10.1063/1.4869598 · 2014 · External reference
Quantum Monte Carlo simulations of solid
10.1103/revmodphys.73.33 · 2001 · External reference
10.7551/mitpress/9780262016186.001.0001
10.7551/mitpress/9780262016186.001.0001 · 2011 · External reference
The performance of semilocal and hybrid density functionals in 3d transition-metal chemistry
10.1063/1.2162161 · 2006 · External reference
Self-interaction correction to density-functional approximations for many-electron systems
10.1103/physrevb.23.5048 · 1981 · External reference
Ernzerhof M. Generalized gradient approximation made simple
10.1103/physrevlett.77.3865 · 1996 · External reference
Climbing the density functional ladder: nonempirical meta-generalized gradient approximation designed for molecules and solids
10.1103/physrevlett.91.146401 · 2003 · External reference
Comparison of density functional and MP2 calculations on the water monomer and dimer
10.1021/j100091a024 · 1994 · External reference
Hybrid functionals based on a screened Coulomb potential
10.1063/1.1564060 · 2003 · External reference
The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals
10.1007/s00214-007-0310-x · 2008 · External reference
Accurate bulk properties for approximate many-body techniques
10.1103/physrevlett.103.056401 · 2009 · External reference
Developing the random phase approximation into a practical post-Kohn–Sham correlation model
10.1063/1.2977789 · 2008 · External reference
Accurate density functionals: approaches using the adiabatic-connection fluctuation-dissipation theorem
10.1103/physrevb.65.235109 · 2002 · External reference
Relationship between the random-phase approximation ground-state total energy and GW quasiparticle energy
10.1103/physrevb.82.115111 · 2010 · External reference
Effects of electron-electron and electron-phonon interactions on the one-electron states of solids
1969 · External reference
Electron correlation in semiconductors and insulators: band gaps and quasiparticle energies
10.1103/physrevb.34.5390 · 1986 · External reference
Dynamical mean-field theory of strongly correlated fermion systems and the limit of infinite dimensions
10.1103/revmodphys.68.13 · 1996 · External reference
Calculated formation and reaction energies of 3d transition metal oxides using a hierarchy of exchange-correlation functionals
10.1103/physrevb.88.245204 · 2013 · External reference
First-principles calculations of the electronic structure and spectra of strongly correlated systems: the LDA+U method
10.1088/0953-8984/9/4/002 · 1997 · External reference
Surface states on NiO (100) and the origin of the contrast reversal in atomically resolved scanning tunneling microscope images
10.1103/physrevb.56.4900 · 1997 · External reference
Ab initio evaluation of Coulomb and exchange parameters for DFT+U calculations
10.1103/physrevb.76.155123 · 2007 · External reference
Semiempirical GGA-type density functional constructed with a long range dispersion correction
10.1002/jcc.20495 · 2006 · External reference
Van der Waals density functional for general geometries
10.1103/physrevlett.92.246401 · 2004 · External reference
Higher-accuracy van der Waals density functional
10.1103/physrevb.82.081101 · 2010 · External reference
A method for accelerating the molecular dynamics simulation of infrequent events
10.1063/1.473503 · 1997 · External reference
Extending the time scale in atomistic simulation of materials
10.1146/annurev.matsci.32.112601.141541 · 2002 · External reference
Parallel replica method for dynamics of infrequent events
10.1103/physrevb.57.r13985 · 1998 · External reference
An overview of spatial microscopic and accelerated kinetic Monte Carlo methods
10.1007/s10820-006-9042-9 · 2007 · External reference
Linear scaling electronic structure methods
10.1103/revmodphys.71.1085 · 1999 · External reference
O(N) methods in electronic structure calculations
10.1088/0034-4885/75/3/036503 · 2012 · External reference
Nearsightedness of electronic matter
10.1073/pnas.0505436102 · 2005 · External reference
Quantum mechanical embedding theory based on a unique embedding potential
10.1063/1.3577516 · 2011 · External reference
Frozen density functional approach for ab initio calculations of solvated molecules
10.1021/j100132a040 · 1993 · External reference
The pseudopotential approximation in electronic structure theory
10.1002/cphc.201100387 · 2011 · External reference
Direct calculation of electron density in density functional theory
10.1103/physrevlett.66.1438 · 1991 · External reference
Embedded divide-and-conquer algorithm on hierarchical real-space grids: parallel molecular dynamics simulation based on linear-scaling density functional theory
10.1016/j.cpc.2005.01.005 · 2005 · External reference
Divide-and-conquer density functional theory on hierarchical real-space grids: parallel implementation and applications
10.1103/physrevb.77.085103 · 2008 · External reference
A divide-conquer-recombine algorithmic paradigm for large spatiotemporal quantum molecular dynamics simulations
10.1063/1.4869342 · 2014 · External reference
A three-dimensional domain decomposition method for large scale DFT electronic structure calculations
10.1016/j.cpc.2013.11.008 · 2014 · External reference
Time-dependent Hartree–Fock frequency-dependent polarizability calculation applied to divide-and-conquer electronic structure method
10.1016/j.cplett.2009.12.043 · 2010 · External reference
Linear-scaling three-dimensional fragment method for large scale electronic structure calculations
10.1103/physrevb.77.165113 · 2008 · External reference
A divide-and-conquer linear scaling three dimensional fragment method for large scale electronic structure calculations
10.1088/0953-8984/20/29/294203 · 2008 · External reference
Linear scaling 3D fragment method for large scale electronic structure calculations
2008 · External reference
Electronic structure calculations: divide and conquer for tractable computations
2009 · External reference
Fragment molecular orbital method: an approximate computational method for large molecules
10.1016/s0009-2614(99)00874-x · 1999 · External reference
Electronic structure of ZnTe:O and its usability for intermediate band solar cell
10.1063/1.3298553 · 2010 · External reference
Large surface dipole moment in ZnO nanorods
10.1021/nl200647e · 2011 · External reference
Electronic structural Moire pattern effects on MoS2/MoSe2 2D heterostructures
10.1021/nl4030648 · 2013 · External reference
Hole transfer dynamics from a CdSe/CdS quantum rod to a tethered ferrocene derivative
10.1021/ja500936n · 2014 · External reference
Band-structure-corrected local density approximation study of semiconductor quantum dots and wires
10.1103/physrevb.72.125325 · 2005 · External reference
Iterative minimization techniques for ab initio total energy calculations: molecular dynamics and conjugate gradients
10.1103/revmodphys.64.1045 · 1992 · External reference
Speeding up plane-wave electronic-structure calculations using graphics-processing units
10.1016/j.cpc.2011.03.010 · 2011 · External reference
Accelerating the plane-wave self-consistent field (PWscf) package using NVIDIA GP-GPU
2011 · External reference
GPU based acceleration of first principles calculation
10.1088/1742-6596/215/1/012121 · 2010 · External reference
Large scale plane wave pseudopotential density functional theory calculations on GPU clusters
10.1145/2063384.2063479 · 2011 · External reference
Fast plane wave density functional theory molecular dynamics calculations on multi-GPU machines
10.1016/j.jcp.2013.05.005 · 2013 · External reference
Parallel empirical pseudopotential electronic structure calculations for million atom Systems
10.1006/jcph.2000.6440 · 2000 · External reference
A comparison of different communication structures for scalable parallel three dimensional FFTs in first principle codes
2010 · External reference
The analysis of a plane wave pseudopotential density functional theory code on a GPU machine
10.1016/j.cpc.2012.08.002 · 2013 · External reference
Lithium intercalation behavior in multilayer silicon electrodes
10.1002/aenm.201301494 · 2014 · External reference
High-performance lithium battery anodes using silicon nanowires
10.1038/nnano.2007.411 · 2008 · External reference
Efficient cluster expansion for substitutional systems
10.1103/physrevb.46.12587 · 1992 · External reference
Phospho-olivines as positive-electrode materials for rechargeable lithium batteries
10.1149/1.1837571 · 1997 · External reference
Solving Schrodinger's equation around a desired energy: application to silicon quantum dots
10.1063/1.466486 · 1994 · External reference
How does it become possible to treat delocalized and/or open shell systems in fragmentation-based linear-scaling electronic structure calculations? The case of the divide-and-conquer method
10.1039/c2cp40153c · 2012 · External reference
Shallow impurity level calculations in semiconductors using ab initio method
10.1103/physrevlett.110.166404 · 2013 · External reference
Ab Initio study of the migration of small polarons in olivine LixFePO4 and their association with lithium ions and vacancies
10.1103/physrevb.73.104301 · 2006 · External reference
10.1142/p291
10.1142/p291 · 2004 · External reference
Unresolved reference
2007 · External reference
The orbital-specific-virtual local coupled cluster singles and doubles method
10.1063/1.3696963 · 2012 · External reference
On the role of co-design in high performance computing
2013 · External reference
