Accurate simulations of metals at the mesoscale: Explicit treatment of 1 million atoms with quantum mechanics

Hung, Linda; Carter, Emily A.

doi:10.1016/j.cplett.2009.04.059

Cited by 104 publications

(102 citation statements)

References 63 publications

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“…The quasicontinuum-DFT approach (QCDFT) [PZHC08], combining the coarse-graining idea of multiscale methods [CLK05] with the coupling strategy of QM/MM (Quantum-Mechanics / Molecular-Mechanics) [SHFM96; GT02; FG05], allows for the simulation of multimillion atoms via orbital-free DFT embedding. Explicit treatment of a few million atoms has been demonstrated via linear-scaling orbital-free DFT algorithms [HC09;CJZ+16]. These, however, rely on approximations to the non-interacting kinetic energy functional T s [n], which are neither sufficiently accurate nor general.…”

Section: Kohn-sham Dftmentioning

confidence: 99%

The Importance of Being Inconsistent

Wasserman

Nafziger

Jiang

et al. 2017

Annu. Rev. Phys. Chem.

111

156

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We review the role of self-consistency in density functional theory. We apply a recent analysis to both Kohn-Sham and orbital-free DFT, as well as to Partition-DFT, which generalizes all aspects of standard DFT. In each case, the analysis distinguishes between errors in approximate functionals versus errors in the self-consistent density. This yields insights into the origins of many errors in DFT calculations, especially those often attributed to self-interaction or delocalization error. In many classes of problems, errors can be substantially reduced by using 'better' densities. We review the history of these approaches, many of their applications, and give simple pedagogical examples.

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Section: Kohn-sham Dftmentioning

confidence: 99%

The Importance of Being Inconsistent

Wasserman

Nafziger

Jiang

et al. 2017

Annu. Rev. Phys. Chem.

111

156

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“…OFDFT significantly decreases the computational cost, exhibiting quasi-linear scaling with system size with a small prefactor. 14,15 A number of practical applications of OFDFT to predict mesoscale materials properties have been reported in recent years. [14][15][16][17][18][19][20][21][22][23] OFDFT provides an efficient and robust approach to study large samples with many well.…”

Section: Introductionmentioning

confidence: 99%

Density-decomposed orbital-free density functional theory for covalently bonded molecules and materials

Xia

Carter

2012

Phys. Rev. B

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We propose a density decomposition scheme using a Wang-Govind-Carter (WGC)-based kinetic energy density functional (KEDF) to accurately and efficiently simulate various covalently bonded molecules and materials within orbital free (OF) density functional theory (DFT). By using a local, density-dependent scale function, the total density is decomposed into a highly localized density within covalent bond regions and a flattened delocalized density, with the former described by semilocal KEDFs and the latter treated by the WGC KEDF. The new model predicts reasonable equilibrium volumes, bulk moduli, and phase ordering energies for various semiconductors compared to Kohn-Sham (KS) DFT benchmarks. The decomposition formalism greatly improves numerical stability and accuracy while retaining computational speed compared to simply applying the original WGC KEDF to covalent materials. The surface energy of Si (100) and various diatomic molecule properties can be stably calculated and also agree well with KSDFT benchmarks. This linear scaling, computationally efficient, density-partitioned/multi-KEDF scheme opens the door to large scale simulations of molecules, semiconductors, and insulators with OFDFT.2

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“…The orbital-free (OF) approach also follows this theory, however, it operates with the electron density only (without wave functions or orbitals) and if properly developed, can be applied for the simulation of very large systems: up to millions atoms [5]. Several groups [5][6][7][8][9][10][11][12][13] are working in this area with different success, and the calculation of the kinetic energy is noted as a main problem. In our previous papers [14][15][16], we suggested that there is no universal way to describe the kinetic energy of different atoms and compounds.…”

Section: Introductionmentioning

confidence: 99%

Development of the orbital-free approach for hetero-atomic systems

Zavodinsky¹,

Gorkusha²

2016

Nanosystems: Phys. Chem. Math.

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The key problem of the orbital-free approach is calculation of kinetic energy, especially for hetero-atomic systems. In this work, we used the mono-atomic functionals of kinetic energy to construct the kinetic functionals of complicated systems. We constructed some atomic weights associated with densities of single atoms and then calculated kinetic functions for some atomic complexes. For the examples of SiC, SiAl, AlC, SiO and CO dimers we have demonstrated possibility of our approach to find equilibrium interatomic distances and dissociation energies for hetero-atomic systems.

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Accurate simulations of metals at the mesoscale: Explicit treatment of 1 million atoms with quantum mechanics

Cited by 104 publications

References 63 publications

The Importance of Being Inconsistent

The Importance of Being Inconsistent

Density-decomposed orbital-free density functional theory for covalently bonded molecules and materials

Development of the orbital-free approach for hetero-atomic systems

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