Article-Journal

Ab initio cluster-in-the-lattice description of vanadium-doped zircon: analysis of the impurity centers in vanadium(4+)-doped zircon (ZrSiO4)
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Ab initio pair potentials from quantum-mechanical atoms-in-crystals calculations
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ANACAL - A PROGRAM TO CARRY OUT A CONFIGURATIONAL ANALYSIS OF THE WAVE-FUNCTION OF REACTIVE SYSTEMS
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Low- and high-pressure ab initio equations of state for the alkali chlorides
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Quantum mechanical cluster calculations of ionic materials: the ab initio perturbed ion (version 7) program
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Electronic structure and electronic excitations of solid neon from an ab initio atom-in-the-lattice approach
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ELECTRONIC-STRUCTURE AND ELECTRONIC EXCITATIONS OF SOLID NEON FROM AN ABINITIO ATOM-IN-THE-LATTICE APPROACH
Exact versus truncated spectrally resolved exchange in ab initio calculations
The truncated spectral resolution of the exact exchange operator for closed-shells systems, first proposed by Andzelm et al. [J. Chem. …
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EXACT VERSUS TRUNCATED SPECTRALLY RESOLVED EXCHANGE IN ABINITIO CALCULATIONS
Generalized Huzinaga building‐block equations for nonorthogonal electronic groups: Relation to the Adams–Gilbert theory
We show in this article that the Huzinaga building-block equations for many-electron systems, derived under the hypothesis of strong …
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