Density functional theory for molecular and periodic systems using density fitting and continuous fast multipole method: Analytical gradients

Density Functional Theory for Molecular and Periodic Systems Using Density Fitting and Continuous Fast Multipole Methods

(2015) Roman Łazarski et al.   Journal of Chemical Theory and Computation

Low-memory iterative density fitting

(2015) Lukáš Grajciar   JOURNAL OF COMPUTATIONAL CHEMISTRY

A new mixed self-consistent field procedure

(2015) A. Alvarez-Ibarra et al.   MOLECULAR PHYSICS

CRYSTAL14: A program for theab initioinvestigation of crystalline solids

(2014) Roberto Dovesi et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Accurate Coulomb Potentials for Periodic and Molecular Systems through Density Fitting

(2014) Mirko Franchini et al.   Journal of Chemical Theory and Computation

Communication: Analytic gradients in the random-phase approximation

(2013) Johannes Rekkedal et al.   JOURNAL OF CHEMICAL PHYSICS

Double asymptotic expansion of three-center electronic repulsion integrals

(2013) A. Alvarez-Ibarra et al.   JOURNAL OF CHEMICAL PHYSICS

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

Efficient evaluation of Coulomb integrals in a mixed Gaussian and plane-wave basis using the density fitting and Cholesky decomposition

(2012) Petr Čársky et al.   JOURNAL OF CHEMICAL PHYSICS

Analytical Gradients of Hartree–Fock Exchange with Density Fitting Approximations

(2012) Jonas Boström et al.   Journal of Chemical Theory and Computation

Consistent Gaussian basis sets of triple-zeta valence with polarization quality for solid-state calculations

(2012) Michael F. Peintinger et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Linear Scaling Hierarchical Integration Scheme for the Exchange-Correlation Term in Molecular and Periodic Systems

(2011) Asbjörn M. Burow et al.   Journal of Chemical Theory and Computation

deMon2k

(2011) Gerald Geudtner et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

The ORCA program system

(2011) Frank Neese   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

An efficient density-functional-theory force evaluation for large molecular systems

(2010) Simen Reine 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

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

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