Communication: A novel implementation to compute MP2 correlation energies without basis set superposition errors and complete basis set extrapolation

From plane waves to local Gaussians for the simulation of correlated periodic systems

(2016) George H. Booth et al.   JOURNAL OF CHEMICAL PHYSICS

Improving the accuracy of ground-state correlation energies within a plane-wave basis set: The electron-hole exchange kernel

(2016) Anant Dixit et al.   JOURNAL OF CHEMICAL PHYSICS

Dielectric Matrix Formulation of Correlation Energies in the Random Phase Approximation: Inclusion of Exchange Effects

(2016) Bastien Mussard et al.   Journal of Chemical Theory and Computation

Random phase approximation correlation energy using a compact representation for linear response functions: application to solids

(2016) Fawzi Kaoui et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Optimization algorithm for the generation of ONCV pseudopotentials

(2015) Martin Schlipf et al.   COMPUTER PHYSICS COMMUNICATIONS

Large Scale GW Calculations

(2015) Marco Govoni et al.   Journal of Chemical Theory and Computation

Local representation of the electronic dielectric response function

(2015) Xiaochuan Ge et al.   PHYSICAL REVIEW B

turboTDDFT 2.0—Hybrid functionals and new algorithms within time-dependent density-functional perturbation theory

(2014) Xiaochuan Ge et al.   COMPUTER PHYSICS COMMUNICATIONS

Electronic excitations in light absorbers for photoelectrochemical energy conversion: first principles calculations based on many body perturbation theory

(2013) Yuan Ping et al.   CHEMICAL SOCIETY REVIEWS

Random-phase approximation correlation energies from Lanczos chains and an optimal basis set: Theory and applications to the benzene dimer

(2013) Dario Rocca   JOURNAL OF CHEMICAL PHYSICS

Bulk Liquid Water at Ambient Temperature and Pressure from MP2 Theory

(2013) Mauro Del Ben et al.   Journal of Physical Chemistry Letters

GWcalculations using the spectral decomposition of the dielectric matrix: Verification, validation, and comparison of methods

(2013) T. Anh Pham et al.   PHYSICAL REVIEW B

Optimized norm-conserving Vanderbilt pseudopotentials

(2013) D. R. Hamann   PHYSICAL REVIEW B

Solution of the Bethe-Salpeter equation without empty electronic states: Application to the absorption spectra of bulk systems

(2012) Dario Rocca et al.   PHYSICAL REVIEW B

Ab initiocalculations of absorption spectra of semiconducting nanowires within many-body perturbation theory

(2012) Yuan Ping et al.   PHYSICAL REVIEW B

Improving accuracy and efficiency of calculations of photoemission spectra within the many-body perturbation theory

(2012) Huy-Viet Nguyen et al.   PHYSICAL REVIEW B

Explicitly Correlated Electrons in Molecules

(2011) Christof Hättig et al.   CHEMICAL REVIEWS

Basis set consistent revision of the S22 test set of noncovalent interaction energies

(2010) Tait Takatani et al.   JOURNAL OF CHEMICAL PHYSICS

Ab initio calculations of optical absorption spectra: Solution of the Bethe–Salpeter equation within density matrix perturbation theory

(2010) Dario Rocca et al.   JOURNAL OF CHEMICAL PHYSICS

GW quasiparticle spectra from occupied states only

(2010) P. Umari et al.   PHYSICAL REVIEW B

Second-order Mo̸ller–Plesset perturbation theory applied to extended systems. I. Within the projector-augmented-wave formalism using a plane wave basis set

(2009) M. Marsman et al.   JOURNAL OF CHEMICAL PHYSICS

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

(2009) Paolo Giannozzi et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

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

Iterative calculations of dielectric eigenvalue spectra

(2009) Hugh F. Wilson et al.   PHYSICAL REVIEW B

Ab initioCalculation of van der Waals Bonded Molecular Crystals

(2009) Deyu Lu et al.   PHYSICAL REVIEW LETTERS

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

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

Cohesive energy curves for noble gas solids calculated by adiabatic connection fluctuation-dissipation theory

(2008) Judith Harl et al.   PHYSICAL REVIEW B

Efficient iterative method for calculations of dielectric matrices

(2008) Hugh F. Wilson et al.   PHYSICAL REVIEW B