Challenges for density functional theory
Density functional theory (DFT) of electronic structure has made an unparalleled impact on
the application of quantum mechanics to interesting and challenging problems in chemistry …
the application of quantum mechanics to interesting and challenging problems in chemistry …
Time-dependent density-functional theory: concepts and applications
CA Ullrich - 2011 - books.google.com
Time-dependent density-functional theory (TDDFT) describes the quantum dynamics of
interacting electronic many-body systems formally exactly and in a practical and efficient …
interacting electronic many-body systems formally exactly and in a practical and efficient …
[图书][B] Density functional theory
E Engel - 2011 - Springer
This book emerged from a course on density functional theory (DFT), first given at the
University of Munich more than a decade ago. The course was based on the classic texts by …
University of Munich more than a decade ago. The course was based on the classic texts by …
Orbital-dependent density functionals: Theory and applications
This review provides a perspective on the use of orbital-dependent functionals, which is
currently considered one of the most promising avenues in modern density-functional …
currently considered one of the most promising avenues in modern density-functional …
Subsystem density‐functional theory
CR Jacob, J Neugebauer - Wiley Interdisciplinary Reviews …, 2014 - Wiley Online Library
Subsystem density‐functional theory (subsystem DFT) has developed into a powerful
alternative to Kohn–Sham DFT for quantum chemical calculations of complex systems. It …
alternative to Kohn–Sham DFT for quantum chemical calculations of complex systems. It …
Quantum-chemical embedding methods for treating local electronic excitations in complex chemical systems
Quantum chemistry has become an invaluable tool for studying the electronic excitation
phenomena underlying many important chemical, biological, and technological processes …
phenomena underlying many important chemical, biological, and technological processes …
Density functional methods for excited states: equilibrium structure and electronic spectra
F Furche, D Rappoport - Theoretical and computational chemistry, 2005 - Elsevier
Density functional theory (DFT) is nowadays one of the most popular methods for ground
state electronic structure calculations in quantum chemistry and solid state physics …
state electronic structure calculations in quantum chemistry and solid state physics …
Time-dependent density functional theory
MAL Marques, EKU Gross - A Primer in Density Functional Theory, 2003 - Springer
Time-dependent density-functional theory (TDDFT) extends the basic ideas of ground-state
density-functional theory (DFT) to the treatment of excitations and of more general time …
density-functional theory (DFT) to the treatment of excitations and of more general time …
Direct method for optimized effective potentials in density-functional theory
The conventional optimized effective potential method is based on a difficult-to-solve integral
equation. In the new method, this potential is constructed as a sum of a fixed potential and a …
equation. In the new method, this potential is constructed as a sum of a fixed potential and a …
Density functional theory: Foundations reviewed
ES Kryachko, EV Ludena - Physics Reports, 2014 - Elsevier
Guided by the above motto (quotation), we review a broad range of issues lying at the
foundations of Density Functional Theory, DFT, a theory which is currently omnipresent in …
foundations of Density Functional Theory, DFT, a theory which is currently omnipresent in …