Beyond a single-determinantal description of the density matrix of periodic systems: Experimental versus theoretical Compton profiles of crystalline silicon

Periodic quantum mechanical simulation of the He–MgO(100) interaction potential

(2011) R. Martinez-Casado et al.   JOURNAL OF CHEMICAL PHYSICS

A post-Hartree–Fock study of pressure-induced phase transitions in solid nitrogen: The case of the α, γ, and ε low-pressure phases

(2011) A. Erba et al.   JOURNAL OF CHEMICAL PHYSICS

Periodic ab initio estimates of the dispersive interaction between molecular nitrogen and a monolayer of hexagonal BN

(2011) M. Halo et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Ab initio study of van der Waals and hydrogen-bonded molecular crystals with a periodic local-MP2 method

(2010) Lorenzo Maschio et al.   CRYSTENGCOMM

Periodic local Møller–Plesset second order perturbation theory method applied to molecular crystals: Study of solid NH3 and CO2 using extended basis sets

(2010) Lorenzo Maschio et al.   JOURNAL OF CHEMICAL PHYSICS

Evidence of instantaneous electron correlation from Compton profiles of crystalline silicon

(2010) Cesare Pisani et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

MP2 versus density-functional theory study of the Compton profiles of crystalline urea

(2010) Alessandro Erba et al.   PHYSICAL REVIEW B

Second Order Local Møller-Plesset Perturbation Theory for Periodic Systems: the CRYSCOR Code

(2010) Denis Usvyat et al.   ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS

Periodic density functional theory and local-MP2 study of the librational modes of Ice XI

(2009) Alessandro Erba et al.   JOURNAL OF CHEMICAL PHYSICS

DFT and Local-MP2 Periodic Study of the Structure and Stability of Two Proton-Ordered Polymorphs of Ice

(2009) Alessandro Erba et al.   JOURNAL OF PHYSICAL CHEMISTRY B

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

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

How the hydrogen bond inNH4Fis revealed with Compton scattering

(2009) B. Barbiellini et al.   PHYSICAL REVIEW B

A local-MP2 approach to the ab initio study of electron correlation in crystals and to the simulation of vibrational spectra: the case of Ice XI

(2009) Cesare Pisani et al.   THEORETICAL CHEMISTRY ACCOUNTS

Local MP2 periodic study of rare-gas crystals

(2008) Migen Halo et al.   CHEMICAL PHYSICS LETTERS

Periodic local MP2 method for the study of electronic correlation in crystals: Theory and preliminary applications

(2008) Cesare Pisani et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Periodic local-MP2 computational study of crystalline neon

(2008) Migen Halo et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Fitting of local densities in periodic systems

(2008) Lorenzo Maschio et al.   PHYSICAL REVIEW B

Compton scatter profiles for warm dense matter

(2008) S. Sahoo et al.   PHYSICAL REVIEW E