A calculation is said to be ab initio (or "from first principles") if it relies on basic and established laws of nature without additional assumptions or special models (Wikipedia).

In our group we use various ab initio approaches to study basic properties of different materials ranging from electron density of states up to magnetic and transport properties.

Involved researchers

• RNDr. David Wagenknecht, Ph.D.
• Mgr. Jakub Šebesta, Ph.D.
• Doc. RNDr. Ilja Turek, DrSc.
• Doc. RNDr. Martin Diviš, CSc.
• Doc. RNDr. Karel Carva, Ph.D.

Density functional theory is a computational quantum mechanical modelling method used in physics, chemistry and materials science to investigate the electronic structure (principally the ground state) of many-body systems, in particular atoms, molecules, and the condensed phases (Wikipedia).

Involved researchers

• RNDr. David Wagenknecht, Ph.D.
• Mgr. Jakub Šebesta, Ph.D.
• Mgr. Vladislav Pokorný, Ph.D.
• Doc. RNDr. Ilja Turek, DrSc.
• Doc. RNDr. Martin Diviš, CSc.
• Doc. RNDr. Karel Carva, Ph.D.