Frozen density embedding with hybrid functionals

The role of exact-exchange in the theoretical description of organic-metal interfaces

(2010) Fabio Della Sala et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Accurate frozen-density embedding potentials as a first step towards a subsystem description of covalent bonds

(2010) Samuel Fux et al.   JOURNAL OF CHEMICAL PHYSICS

Ab initio investigation of the methylation and hydration effects on the electronic spectra of uracil and thymine

(2010) Mihajlo Etinski et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Excitons in potassium bromide: A study using embedded time-dependent density functional theory and equation-of-motion coupled cluster methods

(2009) N. Govind et al.   CHEMICAL PHYSICS LETTERS

Orbital-free effective embedding potential: Density-matrix functional theory case

(2009) Katarzyna Pernal et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

A density-division embedding potential inversion technique

(2009) O. Roncero et al.   JOURNAL OF CHEMICAL PHYSICS

Partitioning scheme for density functional calculations of extended systems

(2009) Jiangping He et al.   JOURNAL OF CHEMICAL PHYSICS

Divide-and-conquer-based linear-scaling approach for traditional and renormalized coupled cluster methods with single, double, and noniterative triple excitations

(2009) Masato Kobayashi et al.   JOURNAL OF CHEMICAL PHYSICS

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

Density Functional Partition Theory with Fractional Occupations

(2009) Peter Elliott et al.   Journal of Chemical Theory and Computation

Accurate Methods for Large Molecular Systems†

(2009) Mark S. Gordon et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Ab initiodepolarization in self-assembled molecular monolayers: Beyond conventional density-functional theory

(2009) M. Piacenza et al.   PHYSICAL REVIEW B

Chromophore-specific theoretical spectroscopy: From subsystem density functional theory to mode-specific vibrational spectroscopy

(2009) Johannes Neugebauer   PHYSICS REPORTS-REVIEW SECTION OF PHYSICS LETTERS

Hybrid ab initio Kohn-Sham density functional theory/frozen-density orbital-free density functional theory simulation method suitable for biological systems

(2008) Miroslav Hodak 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

An inversion technique for the calculation of embedding potentials

(2008) O. Roncero et al.   JOURNAL OF CHEMICAL PHYSICS

An efficient grid-based scheme to compute QTAIM atomic properties without explicit calculation of zero-flux surfaces

(2008) Juan I. Rodríguez et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

The energy-differences based exact criterion for testing approximations to the functional for the kinetic energy of non-interacting electrons

(2008) Yves A Bernard et al.   Journal of Physics A-Mathematical and Theoretical

A divide-and-conquer linear scaling three-dimensional fragment method for large scale electronic structure calculations

(2008) Zhengji Zhao et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Calculation of local excitations in large systems by embedding wave-function theory in density-functional theory

(2008) André Severo Pereira Gomes et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Embedding a multideterminantal wave function in an orbital-free environment

(2008) Tomasz A. Wesołowski   PHYSICAL REVIEW A

Linear-scaling three-dimensional fragment method for large-scale electronic structure calculations

(2008) Lin-Wang Wang et al.   PHYSICAL REVIEW B

Orbital-dependent density functionals: Theory and applications

(2008) Stephan Kümmel et al.   REVIEWS OF MODERN PHYSICS