Accurate Water Properties from an Efficient ab Initio Method

Jana, Subrata; Constantin, Lucian A.; Samal, Prasanjit

doi:10.1021/acs.jctc.9b01018

Cited by 17 publications

(4 citation statements)

References 161 publications

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“…x is a quite good functional for weekly bonded systems and strongly bound solids, including the non-covalent interactions and layered materials. Other forms of the w ′ can be proposed based on the different iso-orbital indicators like α and β [32], but those may make the functional behavior quite different from F T M x , especially, for large α, which is important for non-covalent systems [54,64]. For α = 0,…”

Section: Theorymentioning

confidence: 99%

A way of resolving the order-of-limit problem of Tao-Mo semilocal functional

Patra¹,

Jana²,

Samal³

2020

Preprint

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It is highlighted recently that the Tao-Mo (TM) [Phys. Rev. Lett. 117, 073001 (2016)] semilocal exchange-correlation energy functional suffers from the order-of-limit problem, which affects the functional performance for phase transition pressures [J. Chem. Phys. 152, 244112 (2020)]. The root of the order-of-limit problem of the TM functional inherent within the interpolation function, which switches between the compact density and the slowly varying density. In this paper, we propose a different switch function that avoids the order-of-limit problem and interpolates correctly between the compact density and the slowly varying fourth-order density correction. By circumventing the order-of-limit problem, the proposed form enhances the applicability of the original TM functional on the diverse nature of the solid-state properties. Our conclusion is ensured by examining the functional in predicting properties related to the general-purpose solids, quantum chemistry, and phase transition pressure. Besides, we reasonably discuss the connection between the order-of-limit problem, phase transition pressure, and band gap of solids.

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Section: Theorymentioning

confidence: 99%

A way of resolving the order-of-limit problem of Tao-Mo semilocal functional

Patra¹,

Jana²,

Samal³

2020

Preprint

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“…In particular, we mention that SCAN+rVV10+ U , which consists of the strongly constrained and appropriately normed (SCAN) meta-GGA combined with the rVV10 van der Waals (vdW) functional and a Hubbard U correction, has been found to perform well in case of TMOs . It is clearly admitted that the meta-GGA functionals generally perform better than the GGAs in describing solid-state properties. ,− Concerning MnO, it has been shown that the polymorphic structural energy difference computed using SCAN+rVV10+ U , where U is determined from linear response theory, agrees very well with that obtained from DMC values . Besides the SCAN-based methods, several other meta-GGA functionals are also proposed and tested for solid-state properties with consistently improved accuracy. ,− Within those recent meta-GGAs, there are the functionals constructed from the cuspless hydrogen model [(revised) meta-GGA functional from cuspless hydrogen hole ((r)MGGAC)] , that show potential promising accuracy for different challenging problems in solid-state physics. ,, It is also quite an efficient semilocal functional that can predict band gaps of bulk and layered solids with reasonable accuracy. ,− …”

Section: Introductionmentioning

confidence: 99%

Correct and Accurate Polymorphic Energy Ordering of Transition-Metal Monoxides Obtained from Semilocal and Onsite-Hybrid Exchange-Correlation Approximations

et al. 2022

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The relative energetic stability of the structural phases of common antiferromagnetic transition-metal oxides (MnO, FeO, CoO, and NiO) within the semilocal and hybrid density functionals are fraught with difficulties. In particular, MnO is known to be the most difficult case for almost all common semilocal and hybrid density approximations. Here, we show that the metageneralized gradient approximation (meta-GGA) constructed from the cuspless hydrogen model and Pauli kinetic energy density (MGGAC) can lead to the correct phase as the ground-state of MnO. The relative energy differences of zinc blende (zb) and rock salt (rs) structures as computed using MGGAC are found to be in nice agreement with those obtained from high-level correlation methods like the random phase approximation or quantum Monte Carlo techniques. Besides, we have also applied the onsite hybrid functionals (closely related to DFT+U) based on GGA and meta-GGA functionals, and it is shown that a relatively high amount of Hartree−Fock exchange is necessary to obtain rs as the ground-state phase. Our present investigation suggests the semilocal MGGAC and onsite hybrids, both being computationally cheap, as methods of choice for the calculation of the relative stability of antiferromagnetic transition-metal oxides having potential applications in solid-state physics and structural chemistry.

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“…However, the accuracy of the KS DFT depends on the approximations of the exchange-correlation (xc) energy functional, which contains all of the many-electron effects beyond the Hartree approximation. Promising and yet accurate xc functionals are developed in recent times, − and those are quite successful in predicting several solid-state and quantum chemical properties. ,,− Despite successful implementations of semilocal approximations for solids, there are certain challenging cases for which the performance of the semilocal functional approximation is not up to the mark, even for the most advanced and promising meta-generalized gradient approximations (meta-GGA) functionals. Such a challenging solid-state problem is the stability of the polymorphs of the FeS 2 (pyrite and marcasite polymorphs) and TiO 2 (rutile and anatase polymorphs) − structures.…”

Section: Introductionmentioning

confidence: 99%

Correct Structural Phase Stability of FeS₂, TiO₂, and MnO₂ from a Semilocal Density Functional

et al. 2021

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The structural phase stabilities of iron disulfide (FeS2), titanium dioxide (TiO2), and polymorphs of manganese oxides (MnO2) are known to be challenging problems for the semilocal exchange-correlation (xc) approximations of the Density Functional Theory. Popular and nonempirical semilocal xc functionals fail badly for at least one of these solids. For example, the strongly constrained and appropriately normed (SCAN) meta-GGA xc functional fails to predict the correct ground state for FeS2 (pyrite and marcasite polymorphs) and TiO2 (rutile and anatase polymorphs) structures but yields accurate formation energies and the correct ground state of all MnO2 polymorphs. In this work, we find that the recently proposed meta-GGA constructed from the cuspless hydrogen exchange hole density (MGGAC) [Phys. Rev. B 2019, 100, 155140] can predict the correct ground state of polymorphs of FeS2, TiO2, and MnO2. Moreover, when compared to the experimental results, we also obtain the quantitatively good agreement from the MGGAC functional for the structural properties and bandgaps of those solids, and this agreement indicates the feasibility of this method.

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Accurate Water Properties from an Efficient ab Initio Method

Cited by 17 publications

References 161 publications

A way of resolving the order-of-limit problem of Tao-Mo semilocal functional

A way of resolving the order-of-limit problem of Tao-Mo semilocal functional

Correct and Accurate Polymorphic Energy Ordering of Transition-Metal Monoxides Obtained from Semilocal and Onsite-Hybrid Exchange-Correlation Approximations

Correct Structural Phase Stability of FeS₂, TiO₂, and MnO₂ from a Semilocal Density Functional

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Accurate Water Properties from an Efficient ab Initio Method

Cited by 17 publications

References 161 publications

A way of resolving the order-of-limit problem of Tao-Mo semilocal functional

A way of resolving the order-of-limit problem of Tao-Mo semilocal functional

Correct and Accurate Polymorphic Energy Ordering of Transition-Metal Monoxides Obtained from Semilocal and Onsite-Hybrid Exchange-Correlation Approximations

Correct Structural Phase Stability of FeS2, TiO2, and MnO2 from a Semilocal Density Functional

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Correct Structural Phase Stability of FeS₂, TiO₂, and MnO₂ from a Semilocal Density Functional