Daubechies wavelets for high performance electronic structure calculations: The BigDFT project

Genovese, Luigi; Videau, Brice; Ospici, Matthieu; Deutsch, Thierry; Goedecker, Stefan; Méhaut, Jean‐François

doi:10.1016/j.crme.2010.12.003

Cited by 67 publications

(63 citation statements)

References 20 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…All structural searches were performed directly at the DFT level by coupling the MHM with the BigDFT package [54][55][56]. BigDFT uses wavelets as basis functions, which are localized both in real and Fourier space and allow for an exact treatment of the surface boundary conditions without the need to introduce vacuum regions in the nonperiodic dimensions.…”

Section: Methods and Cleaved Slabsmentioning

confidence: 99%

Surface reconstruction of fluorites in vacuum and aqueous environment

Fisicaro

Sicher

Amsler

et al. 2017

Phys. Rev. Materials

Self Cite

View full text Add to dashboard Cite

Surfaces and interfaces of bulk materials with liquids are of importance for a wide range of chemical processes.In this work, we systematically explore reconstructions on the (100) surface of calcium fluoride (CaF 2 ) and other fluorites (MF 2 ), M = {Sr,Cd,Ba} by sampling the configurational space with the minima hopping structure prediction method in conjunction with density functional theory calculations. We find a large variety of structures that are energetically very close to each other and are connected by very low barriers, resulting in a high mobility of the topmost surface anions. This high density of configurational states makes the CaF 2 (100) surface a very dynamic system. The majority of the surface reconstructions found in CaF 2 are also present in SrF 2 , CdF 2 , and BaF 2 . Furthermore, we investigate in detail the influence of these reconstructions on the crystal growth of CaF 2 in solvents by modeling the fluorite-water interface and its wetting properties. We perform a global structural search both by explicitly including water molecules and by employing a recently developed soft-sphere solvation model to simulate an implicit aqueous environment. The implicit approach correctly reproduces both our findings with the explicit-water model and the experimentally reported contact angles for the partial-hydrophobic (111) and hydrophilic (100) surfaces. Our simulations show that the high anion mobility and the low coordination of the (100) surface atoms strongly favors the adsorption of water molecules over the (111) surface. The aqueous environment makes terminations with low-coordination surface atoms more stable, promoting (100) growth instead of the (111).

show abstract

Section: Methods and Cleaved Slabsmentioning

confidence: 99%

Surface reconstruction of fluorites in vacuum and aqueous environment

Fisicaro

Sicher

Amsler

et al. 2017

Phys. Rev. Materials

Self Cite

View full text Add to dashboard Cite

show abstract

“…In the field of quantum chemistry, there is a multitude of free density-functional theory [1,2] (DFT) codes using a wide variety of approaches to represent the molecular orbitals (MOs), such as plane-waves (e.g., ABINIT, [3,4] NWChem, [5,6] and Quantum ESPRESSO [7,8] ), wavelets (BigDFT, [9,10] DFT++ [11,12] and M-A-D-N-E-S-S [13] ), numerical atomic orbitals (OpenMX [14] and GPAW [15,16] ), and numerical grids (GPAW and Octopus [17,18] ), for example. However, these approaches (with the exception of multiresolution grids) become computationally problematic when hybrid DFT functionals [19] are used, due to the need to compute the exact exchange (see Hartree-Fock section).…”

Section: Introductionmentioning

confidence: 99%

ERKALE—A flexible program package for X‐ray properties of atoms and molecules

et al. 2012

View full text Add to dashboard Cite

ERKALE is a novel software program for computing X-ray properties, such as ground-state electron momentum densities, Compton profiles, and core and valence electron excitation spectra of atoms and molecules. The program operates at Hartree-Fock or density-functional level of theory and supports Gaussian basis sets of arbitrary angular momentum and a wide variety of exchange-correlation functionals. ERKALE includes modern convergence accelerators such as Broyden and ADIIS and it is suitable for general use, as calculations with thousands of basis functions can routinely be performed on desktop computers. Furthermore, ERKALE is written in an object oriented manner, making the code easy to understand and to extend to new properties while being ideal also for teaching purposes.

show abstract

“…• BigDFT [28,29] (http://inac.cea.fr/L_Sim/BigDFT/) -BigDFT is a DFT massively parallel electronic structure code using a wavelet basis set. Wavelets form a real space basis set distributed on an adaptive mesh.…”

Section: Some Historymentioning

confidence: 99%

Libxc: A library of exchange and correlation functionals for density functional theory

Marques¹,

Oliveira²,

Burnus³

2012

Computer Physics Communications

481

375

View full text Add to dashboard Cite

The central quantity of density functional theory is the so-called exchange-correlation functional. This quantity encompasses all non-trivial many-body effects of the ground-state and has to be approximated in any practical application of the theory. For the past 50 years, hundreds of such approximations have appeared, with many successfully persisting in the electronic structure community and literature. Here, we present a library that contains routines to evaluate many of these functionals (around 180) and their derivatives.

show abstract

Daubechies wavelets for high performance electronic structure calculations: The BigDFT project

Cited by 67 publications

References 20 publications

Surface reconstruction of fluorites in vacuum and aqueous environment

Surface reconstruction of fluorites in vacuum and aqueous environment

ERKALE—A flexible program package for X‐ray properties of atoms and molecules

Libxc: A library of exchange and correlation functionals for density functional theory

Contact Info

Product

Resources

About