output
19962026
most citedPropulsion of a molecular machine by asymmetric distribution of reaction--products

788 citations

researchers with a paper here

Counting papers with at most 25 authors, so collaboration author lists do not stand in for the people here.

collaborating institutions
Showing 2010Show all

5 papers · 1 filter

physics.chem-ph2010★ 211 cited

Double-hybrid density-functional theory made rigorous

Kamal Sharkas, Julien Toulouse, Andreas Savin

We provide a rigorous derivation of a class of double-hybrid approximations, combining Hartree-Fock exchange and second-order Moller-Plesset correlation with a semilocal exchange-c…

physics.chem-ph2010★ 57 cited

Combining Density Functional Theory and Density Matrix Functional Theory

Daniel R. Rohr, Julien Toulouse, Katarzyna Pernal

We combine density-functional theory with density-matrix functional theory to get the best of both worlds. This is achieved by range separation of the electronic interaction which…

physics.chem-ph2010★ 129 cited

Range-separated density-functional theory with random phase approximation: detailed formalism and illustrative applications

Julien Toulouse, Wuming Zhu, Janos G. Angyan +1

Using Green-function many-body theory, we present the details of a formally exact adiabatic-connection fluctuation-dissipation density-functional theory based on range separation,…

cond-mat.str-el2010★ 23 cited

Constrained-Pairing Mean-Field Theory. IV. Inclusion of corresponding pair constraints and connection to unrestricted Hartree-Fock theory

Takashi Tsuchimochi, Thomas M. Henderson, Gustavo E. Scuseria +1

Our previously developed Constrained-Pairing Mean-Field Theory (CPMFT) is shown to map onto an Unrestricted Hartree-Fock (UHF) type method if one imposes a corresponding pair const…

cond-mat.mtrl-sci2010★ 16 cited

Basis set construction for molecular electronic structure theory: Natural orbital and Gauss-Slater basis for smooth pseudpotentials

F. R. Petruzielo, Julien Toulouse, C. J. Umrigar

A simple yet general method for constructing basis sets for molecular electronic structure calculations is presented. These basis sets consist of atomic natural orbitals from a mul…