SIESTA is an original method and a software implementation for performing electronic structure calculations and ab initio

Ab initio

ab initio is a Latin term used in English, meaning from the beginning.ab initio may also refer to:* Ab Initio , a leading ETL Tool Software Company in the field of Data Warehousing.* ab initio quantum chemistry methods...

 molecular dynamics

Molecular dynamics

Molecular dynamics is a computer simulation of physical movements of atoms and molecules. The atoms and molecules are allowed to interact for a period of time, giving a view of the motion of the atoms...

 simulations of molecules and solids.

It uses a density functional theory

Density functional theory

Density functional theory is a quantum mechanical modelling method used in physics and chemistry to investigate the electronic structure of many-body systems, in particular atoms, molecules, and the condensed phases. With this theory, the properties of a many-electron system can be determined by...

 code that predicts the physical properties of a collection of atom

Atom

The atom is a basic unit of matter that consists of a dense central nucleus surrounded by a cloud of negatively charged electrons. The atomic nucleus contains a mix of positively charged protons and electrically neutral neutrons...

s.

Properties that can be predicted using the code include Kohn-Sham

Kohn-Sham equations

In quantum chemistry, specifically density functional theory, the Kohn–Sham equation is the Schrödinger equation of a fictitious system of non-interacting particles that generate the same density as any given system of interacting particles...

 band-structures, electron density, and Mulliken populations.

External links

• SIESTA website
• SIESTA tutorial - an introduction to SIESTA, addressing the tasks for which SIESTA is better suited than other ab initio codes.