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 …
The Molpro quantum chemistry package
Molpro is a general purpose quantum chemistry software package with a long development
history. It was originally focused on accurate wavefunction calculations for small molecules …
history. It was originally focused on accurate wavefunction calculations for small molecules …
[BUCH][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 …
Adsorption structures and energetics of molecules on metal surfaces: Bridging experiment and theory
Adsorption geometry and stability of organic molecules on surfaces are key parameters that
determine the observable properties and functions of hybrid inorganic/organic systems …
determine the observable properties and functions of hybrid inorganic/organic systems …
Benchmarking density-functional theory calculations of NMR shielding constants and spin–rotation constants using accurate coupled-cluster calculations
Accurate sets of benchmark nuclear-magnetic-resonance shielding constants and spin–
rotation constants are calculated using coupled-cluster singles–doubles (CCSD) theory and …
rotation constants are calculated using coupled-cluster singles–doubles (CCSD) theory and …
Accurate frozen-density embedding potentials as a first step towards a subsystem description of covalent bonds
The frozen-density embedding (FDE) scheme [Wesolowski and Warshel, J. Phys. Chem. 97,
8050 (1993)] relies on the use of approximations for the kinetic-energy component v T [ρ 1, ρ …
8050 (1993)] relies on the use of approximations for the kinetic-energy component v T [ρ 1, ρ …
Random-phase approximation correlation methods for molecules and solids
A Heßelmann, A Görling - Molecular Physics, 2011 - Taylor & Francis
Random-phase approximation (RPA) correlation methods based on Kohn–Sham density-
functional theory and Hartree–Fock are derived using the adiabatic-connection fluctuation …
functional theory and Hartree–Fock are derived using the adiabatic-connection fluctuation …
Toward ab initio density functional theory for nuclei
We survey approaches to non-relativistic density functional theory (DFT) for nuclei using
progress toward ab initio DFT for Coulomb systems as a guide. Ab initio DFT starts with a …
progress toward ab initio DFT for Coulomb systems as a guide. Ab initio DFT starts with a …
Accurate correlation potentials from the self-consistent random phase approximation
Density-functional theory (DFT) within the Kohn-Sham (KS) formalism is the most widely
used approach to treat electronic structures of molecules and solids in physics, chemistry …
used approach to treat electronic structures of molecules and solids in physics, chemistry …