Simulations of minerals using density-functional theory based on atomic orbitals for linear scaling
Main Authors: | Craig, MS, Warren, M, Dove, M, Gale, J, Sanchez-Portal, D, Ordejon, P, Soler, J, Artacho, E |
---|---|
Format: | Journal article |
Published: |
2004
|
Similar Items
-
Modular implementation of the linear- and cubic-scaling orbital minimization methods in electronic structure codes using atomic orbitals
by: Irina V. Lebedeva, et al.
Published: (2023-04-01) -
Parallel Implementation of Large-Scale Linear Scaling Density Functional Theory Calculations With Numerical Atomic Orbitals in HONPAS
by: Zhaolong Luo, et al.
Published: (2020-11-01) -
Time-dependent density functional theory using atomic orbitals and the self-consistent Sternheimer equation
by: Huebener, H, et al.
Published: (2014) -
AB initio molecular orbital theory/
by: Hehre, Warren J.
Published: (1986) -
Deformation Potentials: Towards a Systematic Way beyond the Atomic Fragment Approach in Orbital-Free Density Functional Theory
by: Kati Finzel
Published: (2021-03-01)