Approaching the bulk limit with finite cluster calculations using local increments: The case of LiH

Approaching the theoretical limit in periodic local MP2 calculations with atomic-orbital basis sets: The case of LiH

(2011) Denis Usvyat et al.   JOURNAL OF CHEMICAL PHYSICS

Natural Orbitals for Wave Function Based Correlated Calculations Using a Plane Wave Basis Set

(2011) Andreas Grüneis et al.   Journal of Chemical Theory and Computation

Molpro: a general-purpose quantum chemistry program package

(2011) Hans-Joachim Werner et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Accurate Hartree-Fock energy of extended systems using large Gaussian basis sets

(2010) Joachim Paier et al.   PHYSICAL REVIEW B

Bulk and surface energetics of crystalline lithium hydride: Benchmarks from quantum Monte Carlo and quantum chemistry

(2010) S. J. Binnie et al.   PHYSICAL REVIEW B

Comment on “Accurate Hartree-Fock energy of extended systems using large Gaussian basis sets”

(2010) Bartolomeo Civalleri et al.   PHYSICAL REVIEW B

Gaussian basis sets for use in correlated molecular calculations. VII. Valence, core-valence, and scalar relativistic basis sets for Li, Be, Na, and Mg

(2010) Brian P. Prascher et al.   THEORETICAL CHEMISTRY ACCOUNTS

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

Continuum variational and diffusion quantum Monte Carlo calculations

(2009) R J Needs et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Calculation of properties of crystalline lithium hydride using correlated wave function theory

(2009) S. J. Nolan et al.   PHYSICAL REVIEW B

High-precision calculation of Hartree-Fock energy of crystals

(2008) M. J. Gillan et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

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

Hybrid functionals applied to extended systems

(2008) M Marsman et al.   JOURNAL OF PHYSICS-CONDENSED MATTER