Journal ArticleDOI
From molecules to solids with the DMol3 approach
TLDR
In this paper, the DMol3 local orbital density functional method for band structure calculations of insulating and metallic solids is described and the method for calculating semilocal pseudopotential matrix elements and basis functions are detailed together with other unpublished parts of the methodology pertaining to gradient functionals and local orbital basis sets.Abstract:
Recent extensions of the DMol3 local orbital density functional method for band structure calculations of insulating and metallic solids are described. Furthermore the method for calculating semilocal pseudopotential matrix elements and basis functions are detailed together with other unpublished parts of the methodology pertaining to gradient functionals and local orbital basis sets. The method is applied to calculations of the enthalpy of formation of a set of molecules and solids. We find that the present numerical localized basis sets yield improved results as compared to previous results for the same functionals. Enthalpies for the formation of H, N, O, F, Cl, and C, Si, S atoms from the thermodynamic reference states are calculated at the same level of theory. It is found that the performance in predicting molecular enthalpies of formation is markedly improved for the Perdew–Burke–Ernzerhof [Phys. Rev. Lett. 77, 3865 (1996)] functional.read more
Citations
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Design of electrocatalysts for oxygen- and hydrogen-involving energy conversion reactions
TL;DR: The emphasis of this review is on the origin of the electrocatalytic activity of nanostructured catalysts toward a series of key clean energy conversion reactions by correlating the apparent electrode performance with their intrinsic electrochemical properties.
Journal ArticleDOI
Anatase TiO(2) single crystals with a large percentage of reactive facets
Hua Gui Yang,Chenghua Sun,Shi-Zhang Qiao,Jin Zou,Gang Liu,Sean C. Smith,Hui-Ming Cheng,Gao Qing Lu +7 more
TL;DR: This work synthesized uniform anatase TiO2 single crystals with a high percentage (47 per cent) of {001} facets using hydrofluoric acid as a morphology controlling agent and demonstrates that for fluorine-terminated surfaces this relative stability is reversed.
Book
Electronic Structure: Basic Theory and Practical Methods
TL;DR: In this paper, the Kohn-Sham ansatz is used to solve the problem of determining the electronic structure of atoms, and the three basic methods for determining electronic structure are presented.
Journal ArticleDOI
Ab Initio Molecular Simulations with Numeric Atom-Centered Orbitals
Volker Blum,Ralf Gehrke,Felix Hanke,Paula Havu,Ville Havu,Xinguo Ren,Karsten Reuter,Matthias Scheffler +7 more
TL;DR: The construction of transferable, hierarchical basis sets are demonstrated, allowing the calculation to range from qualitative tight-binding like accuracy to meV-level total energy convergence with the basis set, since all basis functions are strictly localized.
Journal ArticleDOI
Molecular Models of Hydroxide, Oxyhydroxide, and Clay Phases and the Development of a General Force Field
TL;DR: In this article, a general force field, CLAYFF, was developed for the simulation of hydrated and multicomponent mineral systems and their interfaces with aqueous solutions, and the potentials were derived from parametrizations incorporating structural and spectroscopic data for a variety of simple hydrated compounds.
References
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Journal ArticleDOI
Generalized Gradient Approximation Made Simple
TL;DR: A simple derivation of a simple GGA is presented, in which all parameters (other than those in LSD) are fundamental constants, and only general features of the detailed construction underlying the Perdew-Wang 1991 (PW91) GGA are invoked.
Journal ArticleDOI
Special points for brillouin-zone integrations
Hendrik J. Monkhorst,J.D. Pack +1 more
TL;DR: In this article, a method for generating sets of special points in the Brillouin zone which provides an efficient means of integrating periodic functions of the wave vector is given, where the integration can be over the entire zone or over specified portions thereof.
Journal ArticleDOI
Density-functional exchange-energy approximation with correct asymptotic behavior.
TL;DR: This work reports a gradient-corrected exchange-energy functional, containing only one parameter, that fits the exact Hartree-Fock exchange energies of a wide variety of atomic systems with remarkable accuracy, surpassing the performance of previous functionals containing two parameters or more.
Journal ArticleDOI
Accurate and simple analytic representation of the electron-gas correlation energy
John P. Perdew,Yue Wang +1 more
TL;DR: A simple analytic representation of the correlation energy for a uniform electron gas, as a function of density parameter and relative spin polarization \ensuremath{\zeta}, which confirms the practical accuracy of the VWN and PZ representations and eliminates some minor problems.
Journal ArticleDOI
An all‐electron numerical method for solving the local density functional for polyatomic molecules
TL;DR: In this paper, a method for accurate and efficient local density functional calculations (LDF) on molecules is described and presented with results using fast convergent threedimensional numerical integrations to calculate the matrix elements occurring in the Ritz variation method.
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