Orbital-free density functional theory: An attractive electronic structure method for large-scale first-principles simulations
Kohn–Sham Density Functional Theory (KSDFT) is the most widely used electronic structure
method in chemistry, physics, and materials science, with thousands of calculations cited …
method in chemistry, physics, and materials science, with thousands of calculations cited …
Charge transport in molecular materials: An assessment of computational methods
The booming field of molecular electronics has fostered a surge of computational research
on electronic properties of organic molecular solids. In particular, with respect to a …
on electronic properties of organic molecular solids. In particular, with respect to a …
Systematic merging of nonfullerene acceptor π-extension and tetrafluorination strategies affords polymer solar cells with> 16% efficiency
The end-cap** group (EG) is the essential electron-withdrawing component of
nonfullerene acceptors (NFAs) in bulk heterojunction (BHJ) organic solar cells (OSCs). To …
nonfullerene acceptors (NFAs) in bulk heterojunction (BHJ) organic solar cells (OSCs). To …
Frozen-density embedding strategy for multilevel simulations of electronic structure
Modeling properties of chemical species and chemical reactions requires usually the
quantum-mechanical level of description. Approximated methods to solve the electronic …
quantum-mechanical level of description. Approximated methods to solve the electronic …
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 …
The subsystem quantum chemistry program Serenity
Abstract SERENITY [J Comput Chem. 2018; 39: 788–798] is an open‐source quantum
chemistry software that provides an extensive development platform focused on quantum …
chemistry software that provides an extensive development platform focused on quantum …
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 …
Projection-based wavefunction-in-DFT embedding
Conspectus Complex chemical systems present challenges to electronic structure theory
stemming from large system sizes, subtle interactions, coupled dynamical time scales, and …
stemming from large system sizes, subtle interactions, coupled dynamical time scales, and …
Subsystem density‐functional theory (update)
CR Jacob, J Neugebauer - Wiley Interdisciplinary Reviews …, 2024 - Wiley Online Library
The past years since the publication of our review on subsystem density‐functional theory
(sDFT)(WIREs Comput Mol Sci. 2014, 4: 325–362) have witnessed a rapid development and …
(sDFT)(WIREs Comput Mol Sci. 2014, 4: 325–362) have witnessed a rapid development 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 …