A coupled cluster and Møller-Plesset perturbation theory study of the pressure induced phase transition in the LiH crystal

Second-order Møller–Plesset perturbation theory for the transcorrelated Hamiltonian applied to solid-state calculations

(2015) Masayuki Ochi et al.   CHEMICAL PHYSICS LETTERS

Periodic local MP2 method employing orbital specific virtuals

(2015) Denis Usvyat et al.   JOURNAL OF CHEMICAL PHYSICS

Efficient Explicitly Correlated Many-Electron Perturbation Theory for Solids: Application to the Schottky Defect in MgO

(2015) Andreas Grüneis   PHYSICAL REVIEW LETTERS

Communication: Stochastic evaluation of explicitly correlated second-order many-body perturbation energy

(2014) Soohaeng Yoo Willow et al.   JOURNAL OF CHEMICAL PHYSICS

Electron correlation in solids via density embedding theory

(2014) Ireneusz W. Bulik et al.   JOURNAL OF CHEMICAL PHYSICS

Range-Separated Brueckner Coupled Cluster Doubles Theory

(2014) James J. Shepherd et al.   PHYSICAL REVIEW LETTERS

Ab initio determination of the crystalline benzene lattice energy to sub-kilojoule/mole accuracy

(2014) J. Yang et al.   SCIENCE

First Principles Methods: A Perspective from Quantum Monte Carlo

(2013) Miguel Morales et al.   Entropy

Linear-scaling explicitly correlated treatment of solids: Periodic local MP2-F12 method

(2013) Denis Usvyat   JOURNAL OF CHEMICAL PHYSICS

Explicitly correlated plane waves: Accelerating convergence in periodic wavefunction expansions

(2013) Andreas Grüneis et al.   JOURNAL OF CHEMICAL PHYSICS

Electron Correlation in the Condensed Phase from a Resolution of Identity Approach Based on the Gaussian and Plane Waves Scheme

(2013) Mauro Del Ben et al.   Journal of Chemical Theory and Computation

Density Matrix Embedding: A Strong-Coupling Quantum Embedding Theory

(2013) Gerald Knizia et al.   Journal of Chemical Theory and Computation

Bulk Liquid Water at Ambient Temperature and Pressure from MP2 Theory

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

Study of B1 (NaCl-type) to B2 (CsCl-type) pressure-induced structural phase transition in BaS, BaSe and BaTe usingab initiocomputations

(2013) X Zhou et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Many-Body Quantum Chemistry for the Electron Gas: Convergent Perturbative Theories

(2013) James J. Shepherd et al.   PHYSICAL REVIEW LETTERS

Efficient algorithm of the transcorrelated method for periodic systems

(2012) Masayuki Ochi et al.   JOURNAL OF CHEMICAL PHYSICS

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

(2012) Hermann Stoll et al.   JOURNAL OF CHEMICAL PHYSICS

Expeditious Stochastic Approach for MP2 Energies in Large Electronic Systems

(2012) Daniel Neuhauser et al.   Journal of Chemical Theory and Computation

Towards an exact description of electronic wavefunctions in real solids

(2012) George H. Booth et al.   NATURE

Resolution-of-identity approach to Hartree–Fock, hybrid density functionals, RPA, MP2 andGWwith numeric atom-centered orbital basis functions

(2012) Xinguo Ren et al.   NEW JOURNAL OF PHYSICS

Thermodynamic limit of the energy density in a crystal

(2012) So Hirata et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Wavefunction-based electron correlation methods for solids

(2012) Carsten Müller et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

The Density Matrix Renormalization Group in Quantum Chemistry

(2011) Garnet Kin-Lic Chan et al.   Annual Review of Physical Chemistry

Explicitly Correlated Electrons in Molecules

(2011) Christof Hättig et al.   CHEMICAL REVIEWS

Challenges for Density Functional Theory

(2011) Aron J. Cohen et al.   CHEMICAL REVIEWS

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

Tensor factorizations of local second-order Møller–Plesset theory

(2011) Jun Yang et al.   JOURNAL OF CHEMICAL PHYSICS

Improved hybrid functional for solids: The HSEsol functional

(2011) Laurids Schimka et al.   JOURNAL OF CHEMICAL PHYSICS

Quantum mechanical embedding theory based on a unique embedding potential

(2011) Chen Huang 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

Pressure-induced transitions in solid nitrogen: Role of dispersive interactions

(2011) A. Erba et al.   PHYSICAL REVIEW B

Second-order Møller–Plesset perturbation theory applied to extended systems. II. Structural and energetic properties

(2010) Andreas Grüneis et al.   JOURNAL OF CHEMICAL PHYSICS

Communications: Explicitly correlated second-order Møller–Plesset perturbation method for extended systems

(2010) Toru Shiozaki et al.   JOURNAL OF CHEMICAL PHYSICS

Communications: Accurate and efficient approximations to explicitly correlated coupled-cluster singles and doubles, CCSD-F12

(2010) Christof Hättig et al.   JOURNAL OF CHEMICAL PHYSICS

Exact nonadditive kinetic potentials for embedded density functional theory

(2010) Jason D. Goodpaster et al.   JOURNAL OF CHEMICAL PHYSICS

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

(2010) Joachim Paier et al.   PHYSICAL REVIEW B

Convergence of the Møller-Plesset perturbation series for the fcc lattices of neon and argon

(2010) Peter Schwerdtfeger 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

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

Fermion Monte Carlo without fixed nodes: A game of life, death, and annihilation in Slater determinant space

(2009) George H. Booth et al.   JOURNAL OF CHEMICAL PHYSICS

Efficient and accurate local approximations to coupled-electron pair approaches: An attempt to revive the pair natural orbital method

(2009) Frank Neese et al.   JOURNAL OF CHEMICAL PHYSICS

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

Ground-State Properties of Crystalline Ice from Periodic Hartree-Fock Calculations and a Coupled-Cluster-Based Many-Body Decomposition of the Correlation Energy

(2008) Andreas Hermann et al.   PHYSICAL REVIEW LETTERS