• Home
  • Blog
  • Tutorials
  • Docs
    DeePMD-kit

    DP-GEN

    dpdata

    DPDispatcher

    ABACUS

    DeepFlame

  • Publications
  • GitHub
  • Home
  • Blog
  • Tutorials
  • Docs
  • Publications
  • GitHub
ABACUS Logo
latest

Quick Start

  • Easy Installation
  • Two Quick Examples
  • Brief Introduction of the Input Files

Advanced

  • Advanced Installation Options
  • Running SCF
    • Initializing SCF
    • Constructing the Hamiltonian
    • Solving the Hamiltonian
    • Converging SCF
    • Accelerating the Calculation
    • SCF in Complex Environments
    • Spin-polarization and SOC
    • SOC Effects
  • Basis Set and Pseudopotentials
  • Geometry Optimization
  • Molecular Dynamics
  • Accelerate Performance
  • Electronic Properties and Outputs
  • Interfaces to Other Softwares
  • Detailed Introduction of the Input Files

Citing ABACUS

  • How to Cite

Developing Team

  • Development team

Community

  • ABACUS Contribution Guide
  • Contributing to ABACUS
  • Frequently Asked Questions
ABACUS
  • Running SCF
  • Edit on GitHub

Running SCF

  • Initializing SCF
    • Charge Density
    • Wave function
  • Constructing the Hamiltonian
    • Exchange-Correlation Functionals
    • DFT+U
  • Solving the Hamiltonian
    • Explicit Diagonalization
    • Stochasic DFT
  • Converging SCF
    • Charge Mixing
    • Smearing
  • Accelerating the Calculation
    • K-point Parallelization
    • K-point Symmetry
    • Accelerating Grid Integration
    • Low Dimension Materials
  • SCF in Complex Environments
    • Implicit Solvation Model
    • External Electric Field
    • Dipole Correction
    • Compensating Charge
    • Van-der-Waals Correction
  • Spin-polarization and SOC
    • Non-spin-polarized Calculations
    • Collinear Spin Polarized Calculations
    • Noncollinear Spin Polarized Calculations
    • For the continuation job
  • SOC Effects
    • SOC
    • Pseudopotentials and Numerical Atomic Orbitals
    • Partial-relativistic SOC Effect
Previous Next

© Copyright 2022, ABACUS. Revision 91058e5c.

Built with Sphinx using a theme provided by Read the Docs.

京ICP备20010051号-8

Read the Docs v: latest
Versions
latest
v3.1.4
v3.0.0
Downloads
pdf
html
epub
On Read the Docs
Project Home
Builds