Fast evaluation of solid harmonic Gaussian integrals for local resolution-of-the-identity methods and range-separated hybrid functionals

Ambient-Potential Composite Ewald Method for ab Initio Quantum Mechanical/Molecular Mechanical Molecular Dynamics Simulation

(2016) Timothy J. Giese et al.   Journal of Chemical Theory and Computation

Hybrid functionals for large periodic systems in an all-electron, numeric atom-centered basis framework

(2015) Sergey V. Levchenko et al.   COMPUTER PHYSICS COMMUNICATIONS

Multipolar Ewald Methods, 1: Theory, Accuracy, and Performance

(2015) Timothy J. Giese et al.   Journal of Chemical Theory and Computation

Efficient Implementation of the Pair Atomic Resolution of the Identity Approximation for Exact Exchange for Hybrid and Range-Separated Density Functionals

(2015) Samuel F. Manzer et al.   Journal of Chemical Theory and Computation

Accurate localized resolution of identity approach for linear-scaling hybrid density functionals and for many-body perturbation theory

(2015) Arvid Conrad Ihrig et al.   NEW JOURNAL OF PHYSICS

An efficient algorithm for multipole energies and derivatives based on spherical harmonics and extensions to particle mesh Ewald

(2014) Andrew C. Simmonett et al.   JOURNAL OF CHEMICAL PHYSICS

S/G-1: An ab Initio Force-Field Blending Frozen Hermite Gaussian Densities and Distributed Multipoles. Proof of Concept and First Applications to Metal Cations

(2014) Robin Chaudret et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Three-center molecular integrals and derivatives using solid harmonic Gaussian orbital and Kohn–Sham potential basis sets

(2013) Anguang Hu et al.   CANADIAN JOURNAL OF CHEMISTRY

Simulation of Adsorption Processes at Metallic Interfaces: An Image Charge Augmented QM/MM Approach

(2013) Dorothea Golze et al.   Journal of Chemical Theory and Computation

cp2k: atomistic simulations of condensed matter systems

(2013) Jürg Hutter et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Application of Gaussian Electrostatic Model (GEM) Distributed Multipoles in the AMOEBA Force Field

(2012) G. Andrés Cisneros   Journal of Chemical Theory and Computation

Multi-electron integrals

(2011) Simen Reine et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Molpro: a general-purpose quantum chemistry program package

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

Density-functional tight-binding for beginners

(2009) Pekka Koskinen et al.   COMPUTATIONAL MATERIALS SCIENCE

Gaussian Multipole Model (GMM)

(2009) Dennis M. Elking et al.   Journal of Chemical Theory and Computation

Contracted auxiliary Gaussian basis integral and derivative evaluation

(2008) Timothy J. Giese et al.   JOURNAL OF CHEMICAL PHYSICS

Hartree-Fock exchange computed using the atomic resolution of the identity approximation

(2008) Alex Sodt et al.   JOURNAL OF CHEMICAL PHYSICS

Ab initio molecular dynamics using hybrid density functionals

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