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pro vyhledávání: '"Paterson, M. P."'
Akademický článek
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Autor:
Ng, S. -L., Paterson, M. B.
Difference sets and their generalisations to difference families arise from the study of designs and many other applications. Here we give a brief survey of some of these applications, noting in particular the diverse definitions of difference famili
Externí odkaz:
http://arxiv.org/abs/1509.05255
Autor:
Coe, J. P., Paterson, M. J.
Publikováno v:
Theor. Chem. Acc. 134, 58 (2015)
We adapt the method of Monte Carlo configuration interaction to calculate core-hole states and use this for the computation of X-ray emission and absorption values. We consider CO, CH$_{4}$, NH$_{3}$, H$_{2}$O, HF, HCN, CH$_{3}$OH, CH$_{3}$F, HCl and
Externí odkaz:
http://arxiv.org/abs/1505.01407
Autor:
Coe, J. P., Paterson, M. J.
Publikováno v:
J. Chem. Phys. 141, 124118 (2014)
We propose using sum-over-states calculations with the compact wavefunctions of Monte Carlo configuration interaction to approach accurate values for higher-order dipole properties up to second hyperpolarizabilities in a controlled way. We apply the
Externí odkaz:
http://arxiv.org/abs/1409.7276
Publikováno v:
Chem. Phys. Lett. 604, 46 (2014)
We calculate potential curves for transition metal dimers using Monte Carlo configuration interaction (MCCI). These results, and their associated spectroscopic values, are compared with experimental and computational studies. The multireference natur
Externí odkaz:
http://arxiv.org/abs/1405.5709
Akademický článek
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Autor:
Coe, J. P., Paterson, M. J.
Publikováno v:
J. Chem. Phys. 139, 154103 (2013)
We introduce state-averaging into the method of Monte Carlo configuration interaction (SA-MCCI) to allow the stable and efficient calculation of excited states. We show that excited potential curves for H$_{3}$, including a crossing with the ground s
Externí odkaz:
http://arxiv.org/abs/1402.7281
Autor:
Coe, J. P., Paterson, M. J.
Publikováno v:
Mol. Phys. 112, 733 (2014)
We introduce natural transition geminals as a means to qualitatively understand a transition where double excitations are important. The first two $A_{1}$ singlet states of the CH cation are used as an initial example. We calculate these states with
Externí odkaz:
http://arxiv.org/abs/1402.7284
Autor:
Coe, J. P., Paterson, M. J.
Publikováno v:
J. Chem. Phys. 137, 204108 (2012)
Approximate natural orbitals are investigated as a way to improve a Monte Carlo configuration interaction (MCCI) calculation. We introduce a way to approximate the natural orbitals in MCCI and test these and approximate natural orbitals from MP2 and
Externí odkaz:
http://arxiv.org/abs/1304.3304
Autor:
Sobie, R., Agarwal, A., Gable, I., Leavett-Brown, C., Paterson, M., Taylor, R., Charbonneau, A., Impey, R., Podiama, W.
This paper describes the use of a distributed cloud computing system for high-throughput computing (HTC) scientific applications. The distributed cloud computing system is composed of a number of separate Infrastructure-as-a-Service (IaaS) clouds tha
Externí odkaz:
http://arxiv.org/abs/1302.1939