Implementation of density functional embedding theory within the projector-augmented-wave method and applications to semiconductor defect states

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

Embedded Correlated Wavefunction Schemes: Theory and Applications

(2014) Florian Libisch et al.   ACCOUNTS OF CHEMICAL RESEARCH

Periodic subsystem density-functional theory

(2014) Alessandro Genova et al.   JOURNAL OF CHEMICAL PHYSICS

The state and future prospects of kesterite photovoltaics

(2013) Alex Polizzotti et al.   Energy & Environmental Science

Accurate basis set truncation for wavefunction embedding

(2013) Taylor A. Barnes et al.   JOURNAL OF CHEMICAL PHYSICS

Electron-Transfer-Induced Dissociation of H2on Gold Nanoparticles: Excited-State Potential Energy SurfacesviaEmbedded Correlated Wavefunction Theory

(2013) Florian Libisch et al.   ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS

Subsystem density-functional theory

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

Density functional theory embedding for correlated wavefunctions: Improved methods for open-shell systems and transition metal complexes

(2012) Jason D. Goodpaster et al.   JOURNAL OF CHEMICAL PHYSICS

Hot Electrons Do the Impossible: Plasmon-Induced Dissociation of H2 on Au

(2012) Shaunak Mukherjee et al.   NANO LETTERS

Towards an exact description of electronic wavefunctions in real solids

(2012) George H. Booth et al.   NATURE

Origin of the Energy Barrier to Chemical Reactions ofO2on Al(111): Evidence for Charge Transfer, Not Spin Selection

(2012) Florian Libisch et al.   PHYSICAL REVIEW LETTERS

Point Defects in Oxides: Tailoring Materials Through Defect Engineering

(2011) Harry L. Tuller et al.   Annual Review of Materials Research

Quantum mechanical modeling of electronic excitations in metal oxides: Magnesia as a prototype

(2011) Dalal K. Kanan et al.   CHEMICAL PHYSICS LETTERS

Unambiguous optimization of effective potentials in finite basis sets

(2011) Christoph R. Jacob   JOURNAL OF CHEMICAL PHYSICS

Molecular binding energies from partition density functional theory

(2011) Jonathan Nafziger et al.   JOURNAL OF CHEMICAL PHYSICS

Quantum mechanical embedding theory based on a unique embedding potential

(2011) Chen Huang et al.   JOURNAL OF CHEMICAL PHYSICS

NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations

(2010) M. Valiev et al.   COMPUTER PHYSICS COMMUNICATIONS

Property-optimized Gaussian basis sets for molecular response calculations

(2010) Dmitrij Rappoport et al.   JOURNAL OF CHEMICAL PHYSICS

Augmented Gaussian basis set of double zeta valence quality for the atoms Rb and Y–Xe: Application in DFT calculations of molecular electric properties

(2010) P.J.P. de Oliveira et al.   JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

Gaussian basis set of double zeta quality for atoms Rb through Xe: application in non-relativistic and relativistic calculations of atomic and molecular properties

(2010) C.L. Barros et al.   MOLECULAR PHYSICS

ABINIT: First-principles approach to material and nanosystem properties

(2009) X. Gonze et al.   COMPUTER PHYSICS COMMUNICATIONS

Augmented Gaussian basis sets of double and triple zeta valence qualities for the atoms K and Sc–Kr: Applications in HF, MP2, and DFT calculations of molecular electric properties

(2009) G.G. Camiletti et al.   JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

FullyAb InitioFinite-Size Corrections for Charged-Defect Supercell Calculations

(2009) Christoph Freysoldt et al.   PHYSICAL REVIEW LETTERS

Rotationally invariant ab initio evaluation of Coulomb and exchange parameters for DFT+U calculations

(2008) Nicholas J. Mosey et al.   JOURNAL OF CHEMICAL PHYSICS

Advances in Correlated Electronic Structure Methods for Solids, Surfaces, and Nanostructures

(2007) Patrick Huang et al.   Annual Review of Physical Chemistry

Implementation of the projector augmented-wave method in the ABINIT code: Application to the study of iron under pressure

(2007) Marc Torrent et al.   COMPUTATIONAL MATERIALS SCIENCE