Head-Gordon M - Search Results

1

Approaching the basis set limit for DFT calculations using an environment-adapted minimal basis with perturbation theory: Formulation, proof of concept, and a pilot implementation.

Mao Y, Horn PR, Mardirossian N, Head-Gordon T, Skylaris CK, Head-Gordon M. Mao Y, et al. J Chem Phys. 2016 Jul 28;145(4):044109. doi: 10.1063/1.4959125. J Chem Phys. 2016. PMID: 27475350

2

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

3

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

4

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

5

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

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

7

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

8

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

9

Jung Y, Head-Gordon M. Jung Y, et al. Phys Chem Chem Phys. 2006 Jun 28;8(24):2831-40. doi: 10.1039/b602438f. Epub 2006 May 26. Phys Chem Chem Phys. 2006. PMID: 16775638

10

Dual-basis second-order Moller-Plesset perturbation theory: A reduced-cost reference for correlation calculations.

Steele RP, DiStasio RA Jr, Shao Y, Kong J, Head-Gordon M. Steele RP, et al. J Chem Phys. 2006 Aug 21;125(7):074108. doi: 10.1063/1.2234371. J Chem Phys. 2006. PMID: 16942323

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