Structural phase transitions in Si and SiO<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:msub><mml:mrow /><mml:mn>2</mml:mn></mml:msub></mml:math>crystals via the random phase approximation

Xiao, Bing; Sun, Jianwei; Ruzsinszky, Adrienn; Feng, Jing; Perdew, John P.

doi:10.1103/physrevb.86.094109

Cited by 30 publications

(30 citation statements)

References 46 publications

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“…Finally, it should not be forgotten that the recent years have been seeing a multitude of methodological developments beyond the LDA and GGA. An exemplary application of one of them was a random phase approximation study of the structurally related α‐quartz SiO 2 and of elemental silicon . Nonetheless, such methods are (as of today) inaccessible for large‐scale phonon supercell computations.…”

Section: Resultsmentioning

confidence: 99%

Ab initio study of the high‐temperature phase transition in crystalline GeO₂

et al. 2013

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Germanium dioxide (GeO2 ) takes two forms at ambient pressure: a thermodynamically stable rutile-type structure and a high-temperature quartz-type polymorph. Here, we investigate the phase stability at finite temperatures by ab initio phonon and thermochemical computations. We use gradient-corrected density-functional theory (PBE-GGA) and pay particular attention to the modeling of the "semicore" germanium 3d orbitals (ascribing them either to the core or to the valence region). The phase transition is predicted correctly in both cases, and computed heat capacities and entropies are in excellent agreement with thermochemical database values. Nonetheless, the computed formation energies of α-quartz-type GeO2 (and, consequently, the predicted transition temperatures) differ significantly depending on theoretical method. Remarkably, the simpler and cheaper computational approach produces seemingly better results, not worse. In our opinion, GeO2 is a nice test case that illustrates both possibilities and limitations of modern ab initio thermochemistry.

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Section: Resultsmentioning

confidence: 99%

Ab initio study of the high‐temperature phase transition in crystalline GeO₂

et al. 2013

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“…Gaussian basis functions, known for their efficiency for gas phase calculations, but also used by us for the condensed phase, have been used by Eshuis and coworkers [35], reporting as the largest test case the calculation of the RPA correlation energy of the octapeptide Angiotensin II (146 atoms, 1117 atomic orbitals) requiring 18.9 h on a Xeon X7550 2.00 GHz CPU. PW basis sets are most commonly used for condensed phase calculations and RPA has been successfully employed for studying solids [56,57,58,59,60,61], surfaces [14,62,63,64,65] and van der Waals crystals [52,53,66]. Also in this basis, the computational cost limits the system size.…”

Section: Current State Of the Artmentioning

confidence: 99%

Enabling simulation at the fifth rung of DFT: Large scale RPA calculations with excellent time to solution

Ben

Schütt

Wentz³

et al. 2015

Computer Physics Communications

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The Random Phase Approximation (RPA), which represents the fifth rung of accuracy in Density Functional Theory (DFT), is made practical for large systems. Energies of condensed phase systems containing 1000s of explicitly correlated electrons and 1500 atoms can now be computed in minutes and less than one hour, respectively. GPU acceleration is employed for dense and sparse linear algebra, while communication is minimized by a judicious data layout. The performance of the algorithms, implemented in the widely used CP2K simulation package, has been investigated on hybrid Cray XC30 and XK7 architectures, up to 16384 nodes. Our results emphasize the importance of good network performance, in addition to the availability of GPUs and generous on node memory. A new level of predictivity has thus become available for routine application in Monte Carlo and molecular dynamics simulations.

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“…In contrast, DFT+U and hybrid or fourth-rung functionals (PBE0 and HSE06) have already been applied to various strongly-correlated transition metal oxides [25,26]. Due to its extremely high computational cost, the RPA has only been applied to realistic systems very recently [27][28][29][30][31][32][33][34][35]. VO 2 is considered as a model system for studying the phase transition involving electron-electron correlation.…”

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Testing the Jacob's ladder of density functionals for electronic structure and magnetism of rutileVO2

et al. 2014

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We employ semilocal density functionals (LSDA, PBE GGA, and meta-GGAs), LSDA+U, a nonlocal range-separated hybrid functional (HSE06), and the random phase approximation (RPA), to assess their performances for the groundstate magnetism and electronic structure of a strongly-correlated metal, rutile VO 2 . Using recent quantum Monte Carlo results as the benchmark, all tested semilocal and hybrid functionals as well as RPA (with PBE inputs) predict the correct magnetic ground states for R-VO 2 . The observed paramagnetism could arise from temperature-disordered local spin moments, or from the thermal destruction of these moments. All semilocal functionals also give the correct ground-state metallicity for R-VO 2 . However, in the ferromagnetic (FM) and anti-ferromagnetic (AFM) phases, LSDA+U and HSE06 incorrectly predict R-VO 2 to be a Mott-Hubbard insulator.

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Structural phase transitions in Si and SiO2crystals via the random phase approximation

Cited by 30 publications

References 46 publications

Ab initio study of the high‐temperature phase transition in crystalline GeO₂

Ab initio study of the high‐temperature phase transition in crystalline GeO₂

Enabling simulation at the fifth rung of DFT: Large scale RPA calculations with excellent time to solution

Testing the Jacob's ladder of density functionals for electronic structure and magnetism of rutileVO2

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Structural phase transitions in Si and SiO2crystals via the random phase approximation

Cited by 30 publications

References 46 publications

Ab initio study of the high‐temperature phase transition in crystalline GeO2

Ab initio study of the high‐temperature phase transition in crystalline GeO2

Enabling simulation at the fifth rung of DFT: Large scale RPA calculations with excellent time to solution

Testing the Jacob's ladder of density functionals for electronic structure and magnetism of rutileVO2

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Ab initio study of the high‐temperature phase transition in crystalline GeO₂

Ab initio study of the high‐temperature phase transition in crystalline GeO₂