Forces and stress in second order Møller-Plesset perturbation theory for condensed phase systems within the resolution-of-identity Gaussian and plane waves approach

Enabling simulation at the fifth rung of DFT: Large scale RPA calculations with excellent time to solution

(2015) Mauro Del Ben et al.   COMPUTER PHYSICS COMMUNICATIONS

Correction to “Bulk Liquid Water at Ambient Temperature and Pressure from MP2 Theory”

(2014) Mauro Del Ben et al.   Journal of Physical Chemistry Letters

Periodic MP2, RPA, and Boundary Condition Assessment of Hydrogen Ordering in Ice XV

(2014) Mauro Del Ben et al.   Journal of Physical Chemistry Letters

Fermi resonance in solid CO2 under pressure

(2013) Olaseni Sode et al.   JOURNAL OF CHEMICAL PHYSICS

Explicitly correlated plane waves: Accelerating convergence in periodic wavefunction expansions

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

Analytic Derivatives of Quartic-Scaling Doubly Hybrid XYGJ-OS Functional: Theory, Implementation, and Benchmark Comparison with M06-2X and MP2 Geometries for Nonbonded Complexes

(2013) Hyunjun Ji et al.   Journal of Chemical Theory and Computation

Convergence Acceleration of Parallel Monte Carlo Second-Order Many-Body Perturbation Calculations Using Redundant Walkers

(2013) Soohaeng Yoo Willow et al.   Journal of Chemical Theory and Computation

Analytical First-Order Molecular Properties and Forces within the Adiabatic Connection Random Phase Approximation

(2013) Asbjörn M. Burow et al.   Journal of Chemical Theory and Computation

Incrementally Corrected Periodic Local MP2 Calculations: I. The Cohesive Energy of Molecular Crystals

(2013) Carsten Müller et al.   Journal of Chemical Theory and Computation

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

Second-Order Many-Body Perturbation Theory: An Eternal Frontier

(2013) So Hirata et al.   JOURNAL OF PHYSICAL CHEMISTRY A

A Guided Stochastic Energy-Domain Formulation of the Second Order Møller–Plesset Perturbation Theory

(2013) Qinghui Ge et al.   Journal of Physical Chemistry Letters

Bulk Liquid Water at Ambient Temperature and Pressure from MP2 Theory

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

Solving a coupled perturbed equation by the residual cutting method

(2012) Toshihiko Abe et al.   CHEMICAL PHYSICS LETTERS

The embedded many-body expansion for energetics of molecular crystals

(2012) P. J. Bygrave et al.   JOURNAL OF CHEMICAL PHYSICS

Stochastic evaluation of second-order many-body perturbation energies

(2012) Soohaeng Yoo Willow 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

Second-Order Møller–Plesset Perturbation Theory in the Condensed Phase: An Efficient and Massively Parallel Gaussian and Plane Waves Approach

(2012) Mauro Del Ben et al.   Journal of Chemical Theory and Computation

Convergence of many-body wave-function expansions using a plane-wave basis: From homogeneous electron gas to solid state systems

(2012) James J. Shepherd et al.   PHYSICAL REVIEW B

Explicitly Correlated Electrons in Molecules

(2011) Christof Hättig et al.   CHEMICAL REVIEWS

Local MP2 with Density Fitting for Periodic Systems: A Parallel Implementation

(2011) Lorenzo Maschio   Journal of Chemical Theory and Computation

Accurate Molecular Crystal Lattice Energies from a Fragment QM/MM Approach with On-the-Fly Ab Initio Force Field Parametrization

(2011) Shuhao Wen et al.   Journal of Chemical Theory and Computation

Intermolecular Interaction Energies in Molecular Crystals: Comparison and Agreement of Localized Møller–Plesset 2, Dispersion-Corrected Density Functional, and Classical Empirical Two-Body Calculations

(2011) Lorenzo Maschio et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Møller-Plesset perturbation theory: from small molecule methods to methods for thousands of atoms

(2011) Dieter Cremer   Wiley Interdisciplinary Reviews-Computational Molecular Science

Derivative studies in hartree-fock and møller-plesset theories

(2010) J. A. Pople et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Application of second-order Møller–Plesset perturbation theory with resolution-of-identity approximation to periodic systems

(2010) Michio Katouda et al.   JOURNAL OF CHEMICAL PHYSICS

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

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

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

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

(2010) Stefan Grimme et al.   JOURNAL OF CHEMICAL PHYSICS

Efficient and Accurate Double-Hybrid-Meta-GGA Density Functionals—Evaluation with the Extended GMTKN30 Database for General Main Group Thermochemistry, Kinetics, and Noncovalent Interactions

(2010) Lars Goerigk et al.   Journal of Chemical Theory and Computation

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

(2010) Joachim Paier et al.   PHYSICAL REVIEW B

Efficient parallel algorithm of second-order Møller-Plesset perturbation theory with resolution-of-identity approximation (RI-MP2)

(2009) Michio Katouda et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Linear-scaling atomic orbital-based second-order Møller–Plesset perturbation theory by rigorous integral screening criteria

(2009) Bernd Doser et al.   JOURNAL OF CHEMICAL PHYSICS

Resolution of identity approximation for the Coulomb term in molecular and periodic systems

(2009) Asbjörn M. Burow et al.   JOURNAL OF CHEMICAL PHYSICS

Robust Periodic Hartree−Fock Exchange for Large-Scale Simulations Using Gaussian Basis Sets

(2009) Manuel Guidon et al.   Journal of Chemical Theory and Computation

Isobaric−Isothermal Molecular Dynamics Simulations Utilizing Density Functional Theory: An Assessment of the Structure and Density of Water at Near-Ambient Conditions

(2009) Jochen Schmidt et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Fast electron-correlation methods for molecular crystals: An application to the α, β1, and β2 modifications of solid formic acid

(2008) So Hirata   JOURNAL OF CHEMICAL PHYSICS

Ab initio molecular dynamics using hybrid density functionals

(2008) Manuel Guidon et al.   JOURNAL OF CHEMICAL PHYSICS

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

Tighter multipole-based integral estimates and parallel implementation of linear-scaling AO–MP2 theory

(2008) Bernd Doser et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Resolution of the identity atomic orbital Laplace transformed second order Møller–Plesset theory for nonconducting periodic systems

(2008) Artur F. Izmaylov et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS