Efficient Implicit Solvation Method for Full Potential DFT

Sinstein, Markus; Scheurer, Christoph; Matera, Sebastian; Blüm, Volker; Reuter, Karsten; Oberhofer, Harald

doi:10.1021/acs.jctc.7b00297

Cited by 36 publications

(173 citation statements)

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“…The position of the cavity surface is determined by an iso-value ρ iso of the solute's electronic density. Outside of this cavity the dielectric constant of water ε b = 78.36 was applied [54]. The density isovalue ρ iso as well as the α and β parameters for non-electrostatic contributions to the solvation free energy were taken from the published SPANC parameter-set [54].…”

Section: Methodsmentioning

confidence: 99%

Atomic structures and orbital energies of 61,489 crystal-forming organic molecules

et al. 2020

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Data science and machine learning in materials science require large datasets of technologically relevant molecules or materials. Currently, publicly available molecular datasets with realistic molecular geometries and spectral properties are rare. We here supply a diverse benchmark spectroscopy dataset of 61,489 molecules extracted from organic crystals in the Cambridge Structural Database (CSD), denoted OE62. Molecular equilibrium geometries are reported at the Perdew-Burke-Ernzerhof (PBE) level of density functional theory (DFT) including van der Waals corrections for all 62k molecules. For these geometries, OE62 supplies total energies and orbital eigenvalues at the PBE and the PBE hybrid (PBE0) functional level of DFT for all 62k molecules in vacuum as well as at the PBE0 level for a subset of 30,876 molecules in (implicit) water. For 5,239 molecules in vacuum, the dataset provides quasiparticle energies computed with many-body perturbation theory in the G0W0 approximation with a PBE0 starting point (denoted GW5000 in analogy to the GW100 benchmark set (M. van Setten et al. J. Chem. Theory Comput. 12, 5076 (2016))).

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Section: Methodsmentioning

confidence: 99%

Atomic structures and orbital energies of 61,489 crystal-forming organic molecules

et al. 2020

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“…[69,78] Eventually, Ringe et al used a function-basedscheme for the solution of the modified Poisson Boltzmann equation in FHI-Aims DFT simulation package, which is based on localized numerical basis set. [65][66][67] 3 | MODELING SOLVATION…”

Section: Numerical Solvermentioning

confidence: 99%

“…Other efficient vacuum Poisson solvers, such as the one based on wavelets and developed for the big‐DFT package, have been successfully adopted in the literature . Eventually, Ringe et al used a function‐based‐scheme for the solution of the modified Poisson Boltzmann equation in FHI‐Aims DFT simulation package, which is based on localized numerical basis set …”

Section: Ingredients Of the Modelsmentioning

confidence: 99%

“…Implementations of these approaches, in particular of the FG model and its direct descendants, have been reported for Quantum ESPRESSO, BigDFT, FHI‐Aims, ONETEP, CP2K, GPAW, and VASP . Among these recent developments, publicly available distributions of continuum embedding approaches have been released for Quantum ESPRESSO via the Environ module, for VASP through the VASPsol package, in the J‐DFTx code, in the CP2K package, in the FHI‐Aims package, and for ONETEP exploiting the DM_LG library …”

Section: Introductionmentioning

confidence: 99%

“…Implementations of these approaches, in particular of the FG model and its direct descendants, have been reported for Quantum ESPRESSO, [52,53] BigDFT, [3,54,55] FHI-Aims, ONETEP, [56] CP2K, [6] GPAW, [57] and VASP. [2,[58][59][60] Among these recent developments, publicly available distributions of continuum embedding approaches have been released for Quantum ESPRESSO via the Environ module, [61] for VASP through the VASPsol package, [62] in the J-DFTx code, [47] in the CP2K package, [63,64] in the FHI-Aims package, [65][66][67] and for ONETEP exploiting the DM_LG library. [68] This review aims at covering the basic physical and numerical aspects of these models, their specific features and their main differences with respect to state-of-the-art continuum solvation models in quantum-chemistry simulations.…”

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Continuum embeddings in condensed‐matter simulations

Andreussi

Fisicaro

2018

Int J of Quantum Chemistry

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Continuum models have a long tradition in computational chemistry, where they have provided a compact and efficient way to characterize environment effects in quantum-mechanical simulations of solvated systems. Fattebert and Gygi pioneered the development of continuum dielectric embedding schemes for periodic systems and their seamless extension toward molecular dynamics simulations. Following their work, continuum embedding approaches in condensedmatter simulations have thrived. The possibility to model wet and electrified interfaces, with a reduced computational overhead with respect to isolated systems, is opening new perspectives in the characterization of materials and devices. Important applications of these new techniques are in the field of catalysis, electro-chemistry, electro-catalysis, etc. Here we will address the main physical and computational aspects of continuum embedding schemes recently developed for condensed-matter simulations, underlying their peculiarities and their differences with respect to the quantum-chemistry state-of-the-art.condensed matter, continuum models, electro-chemistry, materials, solvation 1 | INTRODUCTION An embedding liquid environment can substantially affect the electronic properties, geometries and spectroscopic responses of the embedded system. Dealing with this kind of effects is a difficult computational task, due to the multiscale nature of the system. A brute force approach to handle these effects would require including all of the solvent atomistic details in the quantum-mechanical (QM) calculation of the solvated system. The total number of degrees of freedom, in particular the number of electrons that need to be described in a first-principles calculation, can thus increase by orders of magnitude. As a result, a calculation that would be feasible in vacuum can easily become untreatable in solution. Moreover, statistical sampling and averaging of the results over different configurations of the liquid would be required, thus further increasing the computational cost of such an approach. These limitations have motivated the development of incredibly powerful simulation programs, [1][2][3] able to take advantage of the rapid evolution of scientific computing hardware and software, for example, by fully exploiting parallel and hybrid architectures. Regardless of its computational feasibility, the explicit description of liquid environments may also suffer from some well-known limitations of current state-of-the-art ab initio methods, in particular regarding their structural [4][5][6][7] and dielectric [8][9][10] properties.On the other hand, when looking at the properties of a solvated system, it is often the case that the detailed effects caused by solute-solvent interactions are less important than the intrinsic properties of the solute. If this is the case, one can exploit a hierarchical approach, where solvent degrees of freedom are treated with a computationally less expensive technique, but are coupled with an highly accurate description of the solvated system...

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Computational Electrocatalysis

2021

Electrocatalysis in Balancing the Natural Carbon Cycle

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Efficient Implicit Solvation Method for Full Potential DFT

Cited by 36 publications

References 58 publications

Atomic structures and orbital energies of 61,489 crystal-forming organic molecules

Atomic structures and orbital energies of 61,489 crystal-forming organic molecules

Continuum embeddings in condensed‐matter simulations

Computational Electrocatalysis

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