C. Gougoussis

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cond-mat.mtrl-sci2009★ 29.3k cited

Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials

P. Giannozzi, S. Baroni, N. Bonini +30

Quantum ESPRESSO is an integrated suite of computer codes for electronic-structure calculations and materials modeling, based on density-functional theory, plane waves, and pseudop…

cond-mat.mtrl-sci2009

First principles calculations of X-ray absorption in an ultrasoft pseudopotentials scheme: from $α$ -quartz to high-T $_{c}$ compounds

Christos Gougoussis, Matteo Calandra, Ari P. Seitsonen +1

We develop a first-principles scheme based on the continued fraction approach an d ultrasoft pseudopotentials to calculate K-edge X-ray absorption spectra in solids. The method all…

cond-mat.mtrl-sci2008

Measuring the intrinsic charge transfer gap using K-edge X-ray absorption spectroscopy

C. Gougoussis, M. Calandra, A. Seitsonen +3

Pre-edge features in X-ray absorption spectroscopy contain key information about the lowest excited states and thus on the most interesting physical properties of the system. In tr…

Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials

First principles calculations of X-ray absorption in an ultrasoft pseudopotentials scheme: from α-quartz to high-Tc​ compounds

Measuring the intrinsic charge transfer gap using K-edge X-ray absorption spectroscopy

First principles calculations of X-ray absorption in an ultrasoft pseudopotentials scheme: from $α$ -quartz to high-T $_{c}$ compounds