Nonadiabatic potential-energy surfaces by constrained density-functional theory

Nonadiabatic potential-energy surfaces by constrained density-functional theory

Nonadiabatic effects play an important role in many chemical processes. In order to study the underlying nonadiabatic potential-energy surfaces PESs , we present a locally constrained density-functional theory approach, which enables us to confine electrons to subspaces of the Hilbert space, e.g., to selected atoms or groups of atoms. This allows one to calculate nonadiabatic PESs for defined c...

Constrained density functional theory.

Trajectory-based nonadiabatic dynamics with time-dependent density functional theory.

Understanding the fate of an electronically excited molecule constitutes an important task for theoretical chemistry, and practical implications range from the interpretation of atto- and femtosecond spectroscopy to the development of light-driven molecular machines, the control of photochemical reactions, and the possibility of capturing sunlight energy. However, many challenging conceptual an...

Dynamic kinetic energy potential for orbital-free density functional theory.

A dynamic kinetic energy potential (DKEP) is developed for time-dependent orbital-free (TDOF) density function theory applications. This potential is constructed to affect only the dynamical (ω ≠ 0) response of an orbital-free electronic system. It aims at making the orbital-free simulation respond in the same way as that of a noninteracting homogenous electron gas (HEG), as required by a corre...

Nuclear Density Functional Constrained by Low-energy Qcd *

We have developed a relativistic point-coupling model of nuclear many-body dynamics constrained by the low-energy sector of QCD. The effective Lagrangian is characterized by density-dependent coupling strengths determined by chiral one-and two-pion exchange (with single and double delta isobar excitations) and by large isoscalar background fields that arise through changes of the quark conden-s...