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

SaX: An open source package for electronic-structure and optical-properties calculations in the GW approximation

(2009) Layla Martin-Samos et al.   COMPUTER PHYSICS COMMUNICATIONS

yambo: An ab initio tool for excited state calculations

(2009) Andrea Marini et al.   COMPUTER PHYSICS COMMUNICATIONS

Van der Waals coefficients of atoms and molecules from a simple approximation for the polarizability

(2009) Huy-Viet Nguyen et al.   PHYSICAL REVIEW B

Optimal representation of the polarization propagator for large-scaleGWcalculations

(2009) P. Umari et al.   PHYSICAL REVIEW B

Efficient calculation of exact exchange and RPA correlation energies in the adiabatic-connection fluctuation-dissipation theory

(2009) Huy-Viet Nguyen et al.   PHYSICAL REVIEW B

First-principles calculations of x-ray absorption in a scheme based on ultrasoft pseudopotentials: Fromα-quartz to high-Tccompounds

(2009) Christos Gougoussis et al.   PHYSICAL REVIEW B

Intrinsic charge transfer gap in NiO fromNi K-edge x-ray absorption spectroscopy

(2009) C. Gougoussis et al.   PHYSICAL REVIEW B

Construction and solution of a Wannier-functions based Hamiltonian in the pseudopotential plane-wave framework for strongly correlated materials

(2008) Dm. Korotin et al.   EUROPEAN PHYSICAL JOURNAL B

Turbo charging time-dependent density-functional theory with Lanczos chains

(2008) Dario Rocca et al.   JOURNAL OF CHEMICAL PHYSICS

Electrostatics in periodic boundary conditions and real-space corrections

(2008) Ismaila Dabo et al.   PHYSICAL REVIEW B

Finite-Size Correction in Many-Body Electronic Structure Calculations

(2008) Hendra Kwee et al.   PHYSICAL REVIEW LETTERS

Metadata management for distributed first principles calculations in VLab—A collaborative cyberinfrastructure for materials computation

(2007) Pedro R.C. da Silveira et al.   COMPUTER PHYSICS COMMUNICATIONS

wannier90: A tool for obtaining maximally-localised Wannier functions

(2007) Arash A. Mostofi et al.   COMPUTER PHYSICS COMMUNICATIONS