Separable dual-space Gaussian pseudopotentials
TL;DR: The pseudopotential is of an analytic form that gives optimal efficiency in numerical calculations using plane waves as a basis set and is separable and has optimal decay properties in both real and Fourier space.
Abstract: We present pseudopotential coefficients for the first two rows of the Periodic Table. The pseudopotential is of an analytic form that gives optimal efficiency in numerical calculations using plane waves as a basis set. At most, seven coefficients are necessary to specify its analytic form. It is separable and has optimal decay properties in both real and Fourier space. Because of this property, the application of the nonlocal part of the pseudopotential to a wave function can be done efficiently on a grid in real space. Real space integration is much faster for large systems than ordinary multiplication in Fourier space, since it shows only quadratic scaling with respect to the size of the system. We systematically verify the high accuracy of these pseudopotentials by extensive atomic and molecular test calculations. \textcopyright{} 1996 The American Physical Society.
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TL;DR: It is shown how derivatives of the GPW energy functional, namely ionic forces and the Kohn–Sham matrix, can be computed in a consistent way and the computational cost is scaling linearly with the system size, even for condensed phase systems of just a few tens of atoms.
4,047 citations
TL;DR: An improvement to the grid‐based algorithm of Henkelman et al. for the calculation of Bader volumes is suggested, which more accurately calculates atomic properties as predicted by the theory of Atoms in Molecules, resulting in a more robust method of partitioning charge density among atoms in the system.
Abstract: An improvement to the grid-based algorithm of Henkelman et al. for the calculation of Bader volumes is suggested, which more accurately calculates atomic properties as predicted by the theory of Atoms in Molecules. The CPU time required by the improved algorithm to perform the Bader analysis scales linearly with the number of interatomic surfaces in the system. The new algorithm corrects systematic deviations from the true Bader surface, calculated by the original method and also does not require explicit representation of the interatomic surfaces, resulting in a more robust method of partitioning charge density among atoms in the system. Applications of the method to some small systems are given and it is further demonstrated how the method can be used to define an energy per atom in ab initio calculations.
2,999 citations
TL;DR: A library of Gaussian basis sets that has been specifically optimized to perform accurate molecular calculations based on density functional theory and can be used in first principles molecular dynamics simulations and is well suited for linear scaling calculations.
Abstract: We present a library of Gaussian basis sets that has been specifically optimized to perform accurate molecular calculations based on density functional theory. It targets a wide range of chemical environments, including the gas phase, interfaces, and the condensed phase. These generally contracted basis sets, which include diffuse primitives, are obtained minimizing a linear combination of the total energy and the condition number of the overlap matrix for a set of molecules with respect to the exponents and contraction coefficients of the full basis. Typically, for a given accuracy in the total energy, significantly fewer basis functions are needed in this scheme than in the usual split valence scheme, leading to a speedup for systems where the computational cost is dominated by diagonalization. More importantly, binding energies of hydrogen bonded complexes are of similar quality as the ones obtained with augmented basis sets, i.e., have a small (down to 0.2 kcal/mol) basis set superposition error, and the monomers have dipoles within 0.1 D of the basis set limit. However, contrary to typical augmented basis sets, there are no near linear dependencies in the basis, so that the overlap matrix is always well conditioned, also, in the condensed phase. The basis can therefore be used in first principles molecular dynamics simulations and is well suited for linear scaling calculations.
2,700 citations
TL;DR: ABINITv3.0 is described, in which freedom of sources, reliability, portability, and self-documentation are emphasised, in the development of a sophisticated plane-wave pseudopotential code.
2,596 citations
Université catholique de Louvain1, Centre national de la recherche scientifique2, Université de Montréal3, French Alternative Energies and Atomic Energy Commission4, École normale supérieure de Lyon5, European Synchrotron Radiation Facility6, University of Liège7, University of Basel8, Université de Namur9, University of Milan10, Spanish National Research Council11, Dalhousie University12
TL;DR: The present paper provides an exhaustive account of the capabilities of ABINIT, with adequate references to the underlying theory, as well as the relevant input variables, tests and, if available, ABinIT tutorials.
2,226 citations
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01 Jan 1989TL;DR: In this paper, a review of current studies in density functional theory and density matrix functional theory is presented, with special attention to the possible applications within chemistry, including the concept of an atom in a molecule, calculation of electronegativities from the Xα method, pressure, Gibbs-Duhem equation, Maxwell relations and stability conditions.
Abstract: Current studies in density functional theory and density matrix functional theory are reviewed, with special attention to the possible applications within chemistry. Topics discussed include the concept of electronegativity, the concept of an atom in a molecule, calculation of electronegativities from the Xα method, the concept of pressure, Gibbs-Duhem equation, Maxwell relations, stability conditions, and local density functional theory.
14,008 citations