Head-Gordon M - Search Results

1

Hartree-Fock solutions as a quasidiabatic basis for nonorthogonal configuration interaction.

Thom AJ, Head-Gordon M. Thom AJ, et al. J Chem Phys. 2009 Sep 28;131(12):124113. doi: 10.1063/1.3236841. J Chem Phys. 2009. PMID: 19791858

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

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

6

Curvy-steps approach to constraint-free extended-Lagrangian ab initio molecular dynamics, using atom-centered basis functions: convergence toward Born-Oppenheimer trajectories.

Herbert JM, Head-Gordon M. Herbert JM, et al. J Chem Phys. 2004 Dec 15;121(23):11542-56. doi: 10.1063/1.1814934. J Chem Phys. 2004. PMID: 15634119

7

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

8

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

9

Accelerated, energy-conserving Born-Oppenheimer molecular dynamics via Fock matrix extrapolation.

Herbert JM, Head-Gordon M. Herbert JM, et al. Phys Chem Chem Phys. 2005 Sep 21;7(18):3269-75. doi: 10.1039/b509494a. Epub 2005 Aug 12. Phys Chem Chem Phys. 2005. PMID: 16240040

10

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

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