Head-Gordon M - Search Results

1

A truncation hierarchy of coupled cluster models of strongly correlated systems based on perfect-pairing references: the singles+doubles models.

Parkhill JA, Head-Gordon M. Parkhill JA, et al. J Chem Phys. 2010 Sep 28;133(12):124102. doi: 10.1063/1.3483556. J Chem Phys. 2010. PMID: 20886919

2

Extracting dominant pair correlations from many-body wave functions.

Beran GJ, Head-Gordon M. Beran GJ, et al. J Chem Phys. 2004 Jul 1;121(1):78-88. doi: 10.1063/1.1756860. J Chem Phys. 2004. PMID: 15260524

3

An exact reformulation of the diagonalization step in electronic structure calculations as a set of second order nonlinear equations.

Liang W, Head-Gordon M. Liang W, et al. J Chem Phys. 2004 Jun 8;120(22):10379-84. doi: 10.1063/1.1729870. J Chem Phys. 2004. PMID: 15268065

4

An efficient method for calculating maxima of homogeneous functions of orthogonal matrices: applications to localized occupied orbitals.

Subotnik JE, Shao Y, Liang W, Head-Gordon M. Subotnik JE, et al. J Chem Phys. 2004 Nov 15;121(19):9220-9. doi: 10.1063/1.1790971. J Chem Phys. 2004. PMID: 15538842 Free article.

5

Scaled opposite-spin second order Møller-Plesset correlation energy: an economical electronic structure method.

Jung Y, Lochan RC, Dutoi AD, Head-Gordon M. Jung Y, et al. J Chem Phys. 2004 Nov 22;121(20):9793-802. doi: 10.1063/1.1809602. J Chem Phys. 2004. PMID: 15549852 Free article.

6

A localized basis that allows fast and accurate second-order Moller-Plesset calculations.

Subotnik JE, Head-Gordon M. Subotnik JE, et al. J Chem Phys. 2005 Jan 15;122(3):34109. doi: 10.1063/1.1834911. J Chem Phys. 2005. PMID: 15740194 Free article.

7

A local correlation model that yields intrinsically smooth potential-energy surfaces.

Subotnik JE, Head-Gordon M. Subotnik JE, et al. J Chem Phys. 2005 Aug 8;123(6):64108. doi: 10.1063/1.2000252. J Chem Phys. 2005. PMID: 16122301

8

Fast localized orthonormal virtual orbitals which depend smoothly on nuclear coordinates.

Subotnik JE, Dutoi AD, Head-Gordon M. Subotnik JE, et al. J Chem Phys. 2005 Sep 15;123(11):114108. doi: 10.1063/1.2033687. J Chem Phys. 2005. PMID: 16392552

9

Second-order correction to perfect pairing: an inexpensive electronic structure method for the treatment of strong electron-electron correlations.

Beran GJ, Head-Gordon M, Gwaltney SR. Beran GJ, et al. J Chem Phys. 2006 Mar 21;124(11):114107. doi: 10.1063/1.2176603. J Chem Phys. 2006. PMID: 16555874

10

An efficient self-consistent field method for large systems of weakly interacting components.

Khaliullin RZ, Head-Gordon M, Bell AT. Khaliullin RZ, et al. J Chem Phys. 2006 May 28;124(20):204105. doi: 10.1063/1.2191500. J Chem Phys. 2006. PMID: 16774317

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