Related references
Note: Only part of the references are listed.Ab initio molecular simulations with numeric atom-centered orbitals
Volker Blum et al.
COMPUTER PHYSICS COMMUNICATIONS (2009)
Pseudo-atomic orbitals as basis sets for the O(N) DFT code CONQUEST
A. S. Torralba et al.
JOURNAL OF PHYSICS-CONDENSED MATTER (2008)
Electrode dynamics from first principles
Minoru Otani et al.
JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN (2008)
Structure of the water/platinum interface - a first principles simulation under bias potential
Minoru Otani et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2008)
First-principles molecular dynamics simulation of biased electrode/solution interface
Osamu Sugino et al.
SURFACE SCIENCE (2007)
Gaussian basis sets for accurate calculations on molecular systems in gas and condensed phases
Joost VandeVondele et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Nano- and bulk-silicon-based insertion anodes for lithium-ion secondary cells
Uday Kasavajjula et al.
JOURNAL OF POWER SOURCES (2007)
O(N) Krylov-subspace method for large-scale ab initio electronic structure calculations
Taisuke Ozaki
PHYSICAL REVIEW B (2006)
First principles reaction modeling of the electrochemical interface: Consideration and calculation of a tunable surface potential from atomic and electronic structure
CD Taylor et al.
PHYSICAL REVIEW B (2006)
First-principles calculations of charged surfaces and interfaces: A plane-wave nonrepeated slab approach
M Otani et al.
PHYSICAL REVIEW B (2006)
Efficient projector expansion for the ab initio LCAO method
T Ozaki et al.
PHYSICAL REVIEW B (2005)
QUICKSTEP: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach
J VandeVondele et al.
COMPUTER PHYSICS COMMUNICATIONS (2005)
Numerical atomic basis orbitals from H to Kr
T Ozaki et al.
PHYSICAL REVIEW B (2004)
Li insertion/extraction reaction at a Si film evaporated on a Ni foil
S Ohara et al.
JOURNAL OF POWER SOURCES (2003)
Variationally optimized atomic orbitals for large-scale electronic structures
T Ozaki
PHYSICAL REVIEW B (2003)
The SIESTA method for ab initio order-N materials simulation
JM Soler et al.
JOURNAL OF PHYSICS-CONDENSED MATTER (2002)