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Items: 1 to 20 of 83

1.

The SIESTA method; developments and applicability.

Artacho E, Anglada E, Diéguez O, Gale JD, García A, Junquera J, Martin RM, Ordejón P, Pruneda JM, Sánchez-Portal D, Soler JM.

J Phys Condens Matter. 2008 Feb 13;20(6):064208. doi: 10.1088/0953-8984/20/6/064208. Epub 2008 Jan 24.

PMID:
21693870
2.

Proceedings of the Second Workshop on Theory meets Industry (Erwin-Schrödinger-Institute (ESI), Vienna, Austria, 12-14 June 2007).

Hafner J.

J Phys Condens Matter. 2008 Feb 13;20(6):060301. doi: 10.1088/0953-8984/20/06/060301. Epub 2008 Jan 24.

PMID:
21693862
3.
4.
5.

Benchmark density functional theory calculations for nanoscale conductance.

Strange M, Kristensen IS, Thygesen KS, Jacobsen KW.

J Chem Phys. 2008 Mar 21;128(11):114714. doi: 10.1063/1.2839275.

PMID:
18361608
6.
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8.

Real-time, local basis-set implementation of time-dependent density functional theory for excited state dynamics simulations.

Meng S, Kaxiras E.

J Chem Phys. 2008 Aug 7;129(5):054110. doi: 10.1063/1.2960628.

PMID:
18698891
9.

Efficient algorithm of the transcorrelated method for periodic systems.

Ochi M, Sodeyama K, Sakuma R, Tsuneyuki S.

J Chem Phys. 2012 Mar 7;136(9):094108. doi: 10.1063/1.3689440.

PMID:
22401430
10.
11.

Self-interaction and strong correlation in DFTB.

Hourahine B, Sanna S, Aradi B, Köhler C, Niehaus T, Frauenheim T.

J Phys Chem A. 2007 Jul 5;111(26):5671-7. Epub 2007 Jun 7.

PMID:
17552499
12.

A density-functional study of the possibility of noncollinear magnetism in small Mn clusters using SIESTA and the generalized gradient approximation to exchange and correlation.

Longo RC, Alemany MM, Ferrer J, Vega A, Gallego LJ.

J Chem Phys. 2008 Mar 21;128(11):114315. doi: 10.1063/1.2894315.

PMID:
18361579
13.

Real-space calculations for electron transport properties of nanostructures.

Ono T, Tsukamoto S, Egami Y, Fujimoto Y.

J Phys Condens Matter. 2011 Oct 5;23(39):394203. doi: 10.1088/0953-8984/23/39/394203. Epub 2011 Sep 15.

PMID:
21921313
14.

Fully relativistic pseudopotential formalism under an atomic orbital basis: spin-orbit splittings and magnetic anisotropies.

Cuadrado R, Cerdá JI.

J Phys Condens Matter. 2012 Feb 29;24(8):086005. doi: 10.1088/0953-8984/24/8/086005. Epub 2012 Jan 26.

PMID:
22277796
15.

Density functional theory calculations of the lowest energy quintet and triplet states of model hemes: role of functional, basis set, and zero-point energy corrections.

Khvostichenko D, Choi A, Boulatov R.

J Phys Chem A. 2008 Apr 24;112(16):3700-11. doi: 10.1021/jp076979t. Epub 2008 Mar 19.

PMID:
18348545
16.

Scaled opposite-spin CC2 for ground and excited states with fourth order scaling computational costs.

Winter NO, Hättig C.

J Chem Phys. 2011 May 14;134(18):184101. doi: 10.1063/1.3584177.

PMID:
21568491
18.

Recent advances and perspectives in four-component Dirac-Kohn-Sham calculations.

Belpassi L, Storchi L, Quiney HM, Tarantelli F.

Phys Chem Chem Phys. 2011 Jul 21;13(27):12368-94. doi: 10.1039/c1cp20569b. Epub 2011 Jun 13.

PMID:
21670843
20.

Condensed phase ionic polarizabilities from plane wave density functional theory calculations.

Heaton RJ, Madden PA, Clark SJ, Jahn S.

J Chem Phys. 2006 Oct 14;125(14):144104.

PMID:
17042576

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