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Ab initio molecular simulations with numeric atom-centered orbitals
TLDR
We describe a complete set of algorithms for ab initio molecular simulations based on numerically tabulated atom-centered orbitals (NAOs) to capture a wide range of molecular and materials properties from quantum-mechanical first principles. Expand
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Composition, structure, and stability of RuO2(110) as a function of oxygen pressure
Using density-functional theory we calculate the Gibbs free energy to determine the lowest-energy structure of a RuO 2 ( 110) surface in thermodynamic equilibrium with an oxygen-rich environment. TheExpand
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Resolution-of-identity approach to Hartree?Fock, hybrid density functionals, RPA, MP2 and GW with numeric atom-centered orbital basis functions
The efficient implementation of electronic structure methods is essential for first principles modeling of molecules and solids. We present here a particularly efficient common framework for methodsExpand
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Azobenzene at coinage metal surfaces: Role of dispersive van der Waals interactions
We use different semiempirical dispersion correction schemes to assess the role of long-range van der Waals interactions in the adsorption of the prototypical molecular switch azobenzeneExpand
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Interfacial challenges in solid-state Li ion batteries.
F over 2 decades, Li ion batteries have enabled the rise of portable electronics and dominated the battery market. The principal reason for this is that of all electrically rechargeable batteriesExpand
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AB Initio Atomistic Thermodynamics and Statistical Mechanics of Surface Properties and Functions
Previous and present “academic” research aiming at atomic scale understanding is mainly concerned with the study of individual molecular processes possibly underlying materials science applications.Expand
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First-principles kinetic Monte Carlo simulations for heterogeneous catalysis : Application to the Co oxidation at RuO2(110)
We describe a first-principles statistical mechanics approach enabling us to simulate the steady-state situation of heterogeneous catalysis. In a first step, density-functional theory together withExpand
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Nature of Ar bonding to small Co(n+) clusters and its effect on the structure determination by far-infrared absorption spectroscopy.
Far-infrared vibrational spectroscopy by multiple photon dissociation has proven to be a very useful technique for the structural fingerprinting of small metal clusters. Contrary to previous studiesExpand
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Surface core-level shifts of clean and oxygen-covered Ru(0001)
We have performed high resolution x-ray photoemission spectroscopy experiments on the Ru~0001! surface, both clean and covered with well-defined amounts of oxygen up to 1 monolayer coverage. For theExpand
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Ab Initio Atomistic Thermodynamics for Surfaces: A Primer
Abstract : Rational design and advancement in materials science will ultimately rely on an atomic-scale understanding of the targeted functionality. Corresponding modeling must then address theExpand
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