Exact subsystem time-dependent density-functional theory

Serenity : A subsystem quantum chemistry program

(2018) Jan P. Unsleber et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Excitation energies of embedded open-shell systems: Unrestricted frozen-density-embedding time-dependent density-functional theory

(2018) Michael Böckers et al.   JOURNAL OF CHEMICAL PHYSICS

External orthogonality in subsystem time-dependent density functional theory

(2016) Dhabih V. Chulhai et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Subsystem density-functional theory as an effective tool for modeling ground and excited states, their dynamics and many-body interactions

(2015) Alisa Krishtal et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Direct determination of exciton couplings from subsystem time-dependent density-functional theory within the Tamm–Dancoff approximation

(2013) Carolin König et al.   JOURNAL OF CHEMICAL PHYSICS

Exciton Coupling Mechanisms Analyzed with Subsystem TDDFT: Direct vs Pseudo Exchange Effects

(2013) Carolin König et al.   JOURNAL OF PHYSICAL CHEMISTRY B

How to choose the frozen density in Frozen-Density Embedding Theory-based numerical simulations of local excitations?

(2013) Marie Humbert-Droz et al.   THEORETICAL CHEMISTRY ACCOUNTS

Subsystem density-functional theory

(2013) Christoph R. Jacob et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

A Simple, Exact Density-Functional-Theory Embedding Scheme

(2012) Frederick R. Manby et al.   Journal of Chemical Theory and Computation

Quantum Chemical Description of Absorption Properties and Excited-State Processes in Photosynthetic Systems

(2011) Carolin König et al.   CHEMPHYSCHEM

The ORCA program system

(2011) Frank Neese   Wiley Interdisciplinary Reviews-Computational Molecular Science

Embedding a multideterminantal wave function in an orbital-free environment

(2008) Tomasz A. Wesołowski   PHYSICAL REVIEW A