Cohesive energy curves for noble gas solids calculated by adiabatic connection fluctuation-dissipation theory

Harl, Judith; Kresse, Georg

doi:10.1103/physrevb.77.045136

Cited by 350 publications

(418 citation statements)

References 49 publications

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“…The EXX+RPA atomization energy of 4.92 eV agrees with previous calculations from Furche 13 and Kresse et. al 32 , but underbinds compared to experiment 31 . Such underbinding using EXX+RPA method is generally found for other molecules as well 18 .…”

Section: Resultsmentioning

confidence: 99%

Formation energies of group I and II metal oxides using random phase approximation

2013

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The enthalpy of formation for 23 metal oxides, which include group I and II as well as two transition metals (Ti and Ru), are calculated using random phase approximation (RPA). Compared to PBE xc-functional, RPA reduces the mean absolute error (MAE) per oxygen from 0.44 eV to 0.15 eV. The calculated deviations with experiments are seperated into two parts: a systematic and uniform error related to the reference energy of O and the ones specific to diffferent oxidation statesOur results show that RPA improves both the reference energy, although the error is not completely eliminated, and simultaneously over the three oxidation states.

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Section: Resultsmentioning

confidence: 99%

Formation energies of group I and II metal oxides using random phase approximation

2013

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“…In the crystal structure section, all density functional theory (DFT), van der Waals DFT, and random phase approximation (RPA) calculations were performed using their respective projector-augmented wave (PAW) 53 implementations in the VASP code. 54,55 The PBE pseudopotentials 'Sn_d', 'O_s', 'S', 'Bi_d' and 'I' distributed with the VASP code were used for all calculations. For the DFT calculations (including van der Waals DFT) a cutoff energy of 500 eV and k-point density of at least 4000 per reciprocal atom was used.…”

Section: Methodsmentioning

confidence: 99%

Perovskite-Inspired Photovoltaic Materials: Toward Best Practices in Materials Characterization and Calculations

et al. 2017

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ABSTRACT:Recently, there has been an explosive growth in research based on hybrid lead-halide perovskites for photovoltaics owing to rapid improvements in efficiency. The advent of these materials for solar applications has led to widespread interest in understanding the key enabling properties of these materials. This has resulted in renewed interest in related compounds and a search for materials that may replicate the defect-tolerant properties and long lifetimes of the hybrid lead-halide perovskites. Given the rapid pace of development of the field, the rises in efficiencies of these systems have outpaced the more basic understanding of these materials. Measuring or calculating the basic properties, such as crystal/electronic structure and composition, can be challenging because some of these materials have anisotropic structures, and/or are composed of both heavy metal cations and volatile, mobile, light elements. Some consequences are beam damage during characterization, composition change under vacuum, or compound effects, such as the alteration of the electronic structure through the influence of the substrate. These effects make it challenging to understand the basic properties integral to optoelectronic operation. Compounding these difficulties is the rapid pace with which the field progresses. This has created an ongoing need to continually evaluate best practices with respect to characterization and calculations, as well as to identify inconsistencies in reported values to determine if those inconsistencies are rooted in characterization methodology or materials synthesis. This article describes the difficulties in characterizing hybrid lead-halide perovskites and new materials, and how these challenges may be overcome. 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 2 challenges discussed. The focus in this article is on crystallography, composition measurements, photoemission spectroscopy and calculations on perovskites and new, related absorbers. We suggest how some of the important artifacts could be avoided and how the reporting for each technique could be streamlined between groups to ensure reproducibility as the field progresses.

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“…It is important to notice the new approximations developed within this work may be of significant interest for the condensed matter physics community, that mostly rely on the dielectric matrix formalism to compute RPA correlation energies [3,6,8,9,12,23].…”

Section: Conclusion Perspectivesmentioning

confidence: 99%

Dielectric Matrix Formulation of Correlation Energies in the Random Phase Approximation: Inclusion of Exchange Effects

Mussard¹,

Rocca²,

Jansen

et al. 2016

J. Chem. Theory Comput.

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Starting from the general expression for the ground state correlation energy in the adiabatic connection fluctuation dissipation theorem (ACFDT) framework, it is shown that the dielectric matrix formulation, which is usually applied to calculate the direct random phase approximation (dRPA) correlation energy, can be used for alternative RPA expressions including exchange effects. Within this famework, the ACFDT analog of the second order screened exchange (SOSEX) approximation leads to a logarithmic formula for the correlation energy similar to the direct RPA expression. Alternatively, the contribution of the exchange can be included in the kernel used to evaluate the response functions. In this case the use of an approximate kernel is crucial to simplify the formalism and to obtain a correlation energy in logarithmic form. Technical details of the implementation of these methods are discussed and it is shown that one can take advantage of density fitting or Cholesky decomposition techniques to improve the computational efficiency; a discussion on the numerical quadrature made on the frequency variable is also provided. A series of test calculations on atomic correlation energies and molecular reaction energies shows that exchange effects are instrumental to improve over direct RPA results.

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Cohesive energy curves for noble gas solids calculated by adiabatic connection fluctuation-dissipation theory

Cited by 350 publications

References 49 publications

Formation energies of group I and II metal oxides using random phase approximation

Formation energies of group I and II metal oxides using random phase approximation

Perovskite-Inspired Photovoltaic Materials: Toward Best Practices in Materials Characterization and Calculations

Dielectric Matrix Formulation of Correlation Energies in the Random Phase Approximation: Inclusion of Exchange Effects

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