Related references
Note: Only part of the references are listed.Large scale and linear scaling DFT with the CONQUEST code
Ayako Nakata et al.
JOURNAL OF CHEMICAL PHYSICS (2020)
Communication: Generalized canonical purification for density matrix minimization
Lionel A. Truflandier et al.
JOURNAL OF CHEMICAL PHYSICS (2016)
Computational Methods for Linear Matrix Equations
V. Simoncini
SIAM REVIEW (2016)
Computation of the Density Matrix in Electronic Structure Theory in Parallel on Multiple Graphics Processing Units
M. J. Cawkwell et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2014)
Dynamic hyperpolarizability calculations of large systems: The linear-scaling divide-and-conquer approach
Masato Kobayashi et al.
JOURNAL OF CHEMICAL PHYSICS (2012)
Computing the Density Matrix in Electronic Structure Theory on Graphics Processing Units
M. J. Cawkwell et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2012)
CONTROLLING ERRORS IN RECURSIVE FERMI-DIRAC OPERATOR EXPANSIONS WITH APPLICATIONS IN ELECTRONIC STRUCTURE THEORY
Emanuel H. Rubensson
SIAM JOURNAL ON SCIENTIFIC COMPUTING (2012)
Assessment of density matrix methods for linear scaling electronic structure calculations
Elias Rudberg et al.
JOURNAL OF PHYSICS-CONDENSED MATTER (2011)
Derivative studies in hartree-fock and møller-plesset theories
J. A. Pople et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2010)
QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
Paolo Giannozzi et al.
JOURNAL OF PHYSICS-CONDENSED MATTER (2009)
Density matrix purification with rigorous error control
Emanuel H. Rubensson et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
A density matrix-based method for the linear-scaling calculation of dynamic second- and third-order properties at the Hartree-Fock and Kohn-Sham density functional theory levels
Joerg Kussmann et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Linear scaling density matrix perturbation theory for basis-set-dependent quantum response calculations: An orthogonal formulation
Anders M. N. Niklasson et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Linear-scaling method for calculating nuclear magnetic resonance chemical shifts using gauge-including atomic orbitals within Hartree-Fock and density-functional theory
Joerg Kussmann et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Linear-scaling implementation of molecular response theory in self-consistent field electronic-structure theory
Sonia Coriani et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
The kernel polynomial method
A Weisse et al.
REVIEWS OF MODERN PHYSICS (2006)
Higher-order response in O(N) by perturbed projection -: art. no. 044106
V Weber et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
Nonorthogonal density-matrix perturbation theory
AMN Niklasson et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
Ab initio linear scaling response theory:: Electric polarizability by perturbed projection -: art. no. 193002
V Weber et al.
PHYSICAL REVIEW LETTERS (2004)
Density matrix perturbation theory
AMN Niklasson et al.
PHYSICAL REVIEW LETTERS (2004)
High-order density-matrix perturbation theory
M Lazzeri et al.
PHYSICAL REVIEW B (2003)
First-principles calculation of vibrational Raman spectra in large systems:: Signature of small rings in crystalline SiO2 -: art. no. 036401
M Lazzeri et al.
PHYSICAL REVIEW LETTERS (2003)
Towards idempotent reduced density matrices via particle-hole duality: McWeeny's purification and beyond
DA Mazziotti
PHYSICAL REVIEW E (2003)
Expansion algorithm for the density matrix
AMN Niklasson
PHYSICAL REVIEW B (2002)
Geometrical derivatives and magnetic properties in atomic-orbital density-based Hartree-Fock theory
H Larsen et al.
JOURNAL OF CHEMICAL PHYSICS (2001)
On the density matrix based approach to time-dependent density functional response theory
F Furche
JOURNAL OF CHEMICAL PHYSICS (2001)
Phonons and related crystal properties from density-functional perturbation theory
S Baroni et al.
REVIEWS OF MODERN PHYSICS (2001)
Direct optimization of the AO density matrix in Hartree-Fock and Kohn-Sham theories
T Helgaker et al.
CHEMICAL PHYSICS LETTERS (2000)