Accelerating wavefunction in density-functional-theory embedding by truncating the active basis set

Understanding the many-body expansion for large systems. I. Precision considerations

(2014) Ryan M. Richard et al.   JOURNAL OF CHEMICAL PHYSICS

Accurate and systematically improvable density functional theory embedding for correlated wavefunctions

(2014) Jason D. Goodpaster et al.   JOURNAL OF CHEMICAL PHYSICS

Revisiting the density scaling of the non-interacting kinetic energy

(2014) Alex Borgoo et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Energy benchmarks for water clusters and ice structures from an embedded many-body expansion

(2013) M. J. Gillan et al.   JOURNAL OF CHEMICAL PHYSICS

Accurate basis set truncation for wavefunction embedding

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

Intrinsic Atomic Orbitals: An Unbiased Bridge between Quantum Theory and Chemical Concepts

(2013) Gerald Knizia   Journal of Chemical Theory and Computation

Issues and challenges in orbital-free density functional calculations

(2012) V.V. Karasiev et al.   COMPUTER PHYSICS COMMUNICATIONS

The embedded many-body expansion for energetics of molecular crystals

(2012) P. J. Bygrave et al.   JOURNAL OF CHEMICAL PHYSICS

On the evaluation of the non-interacting kinetic energy in density functional theory

(2012) Michael J. G. Peach et al.   JOURNAL OF CHEMICAL PHYSICS

Can orbital-free density functional theory simulate molecules?

(2012) Junchao Xia et al.   JOURNAL OF CHEMICAL PHYSICS

Orbital localization using fourth central moment minimization

(2012) Ida-Marie Høyvik et al.   JOURNAL OF CHEMICAL PHYSICS

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

A Simple, Exact Density-Functional-Theory Embedding Scheme

(2012) Frederick R. Manby et al.   Journal of Chemical Theory and Computation

The fragment molecular orbital and systematic molecular fragmentation methods applied to water clusters

(2012) Spencer R. Pruitt et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Unambiguous optimization of effective potentials in finite basis sets

(2011) Christoph R. Jacob   JOURNAL OF CHEMICAL PHYSICS

Embedded density functional theory for covalently bonded and strongly interacting subsystems

(2011) Jason D. Goodpaster et al.   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

Molpro: a general-purpose quantum chemistry program package

(2011) Hans-Joachim Werner et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Intrinsic minimal atomic basis representation of molecular electronic wavefunctions

(2010) Dimitri N. Laikov   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

Exact nonadditive kinetic potentials for embedded density functional theory

(2010) Jason D. Goodpaster et al.   JOURNAL OF CHEMICAL PHYSICS

Gabedit-A graphical user interface for computational chemistry softwares

(2010) Abdul-Rahman Allouche   JOURNAL OF COMPUTATIONAL CHEMISTRY

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

On the accuracy of density-functional theory exchange-correlation functionals for H bonds in small water clusters. II. The water hexamer and van der Waals interactions

(2008) Biswajit Santra et al.   JOURNAL OF CHEMICAL PHYSICS