Periodic subsystem density-functional theory

FDE-vdW: A van der Waals inclusive subsystem density-functional theory

(2014) Ruslan Kevorkyants et al.   JOURNAL OF CHEMICAL PHYSICS

Describing long-range charge-separation processes with subsystem density-functional theory

(2014) Alisa Solovyeva et al.   JOURNAL OF CHEMICAL PHYSICS

Quantifying Environmental Effects on the Decay of Hole Transfer Couplings in Biosystems

(2014) Pablo Ramos et al.   Journal of Chemical Theory and Computation

Pseudopotentials for high-throughput DFT calculations

(2013) Kevin F. Garrity et al.   COMPUTATIONAL MATERIALS SCIENCE

Bond energy decomposition analysis for subsystem density functional theory

(2013) S. Maya Beyhan et al.   JOURNAL OF CHEMICAL PHYSICS

Calculating Hyperfine Couplings in Large Ionic Crystals Containing Hundreds of QM Atoms: Subsystem DFT Is the Key

(2013) Ruslan Kevorkyants et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Modeling environment effects on spectroscopies through QM/classical models

(2013) Benedetta Mennucci   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Subsystem density-functional theory

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

Optical properties of an organic dye from time-dependent density functional theory with explicit solvent: The case of alizarin

(2012) Dick Hartmann Douma et al.   JOURNAL OF CHEMICAL PHYSICS

Spin densities from subsystem density-functional theory: Assessment and application to a photosynthetic reaction center complex model

(2012) Alisa Solovyeva et al.   JOURNAL OF CHEMICAL PHYSICS

\mathcal{O}(N) methods in electronic structure calculations

(2012) D R Bowler et al.   REPORTS ON PROGRESS IN PHYSICS

Simulating Dye-Sensitized TiO2 Heterointerfaces in Explicit Solvent: Absorption Spectra, Energy Levels, and Dye Desorption

(2011) Filippo De Angelis et al.   Journal of Physical Chemistry Letters

First-principles calculation of electronic spectra of light-harvesting complex II

(2011) Carolin König et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Semiclassical Neutral Atom as a Reference System in Density Functional Theory

(2011) Lucian A. Constantin et al.   PHYSICAL REVIEW LETTERS

Multi-electron integrals

(2011) Simen Reine et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Frozen density embedding with hybrid functionals

(2010) S. Laricchia et al.   JOURNAL OF CHEMICAL PHYSICS

A Subsystem TDDFT Approach for Solvent Screening Effects on Excitation Energy Transfer Couplings

(2010) Johannes Neugebauer et al.   Journal of Chemical Theory and Computation

Density Functional Theory Approach to Noncovalent Interactions via Monomer Polarization and Pauli Blockade

(2010) Łukasz Rajchel et al.   PHYSICAL REVIEW LETTERS

Performance of Kinetic Energy Functionals for Interaction Energies in a Subsystem Formulation of Density Functional Theory

(2009) Andreas W. Götz et al.   Journal of Chemical Theory and Computation

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials

(2009) Paolo Giannozzi et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Analysis of electron density distributions from subsystem density functional theory applied to coordination bonds

(2008) Samuel Fux et al.   CHEMICAL PHYSICS LETTERS

Cholesky decomposition of the two-electron integral matrix in electronic structure calculations

(2008) I. Røeggen et al.   JOURNAL OF CHEMICAL PHYSICS

Topological analysis of electron densities from Kohn-Sham and subsystem density functional theory

(2008) Karin Kiewisch et al.   JOURNAL OF CHEMICAL PHYSICS

A subsystem density-functional theory approach for the quantum chemical treatment of proteins

(2008) Christoph R. Jacob et al.   JOURNAL OF CHEMICAL PHYSICS

A flexible implementation of frozen-density embedding for use in multilevel simulations

(2007) Christoph R. Jacob et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY