Machine Learning Configuration Interaction

We propose the concept of machine learning configuration interaction (MLCI) whereby an artificial neural network is trained on-the-fly to predict important new configurations in an iterative selected configuration interaction procedure. We demonstrate that the neural network can discriminate between important and unimportant configurations, that it has not been trained on, much better than by chance. MLCI is then used to find compact wavefunctions for carbon monoxide at both stretched and equilibrium geometries. We also consider the multireference problem of the water molecule with elongated bonds. Results are contrasted with those from other ways of selecting configurations: first-order perturbation, random selection and Monte Carlo configuration interaction. Compared with these other serial calculations, this prototype MLCI is competitive in its accuracy, converges in significantly fewer iterations than the stochastic approaches, and requires less time for the higher-accuracy computations.Comment: This document is the unedited Author's version of a Submitted Work that was subsequently accepted for publication in The Journal of Chemical Theory and Computation, copyright American Chemical Society after peer review. To access the final edited and published work see https://pubs.acs.org/articlesonrequest/AOR-dANIFXJKzRAyR99E6hb

Catalogue of Be/X-ray binary systems in the Small Magellanic Cloud: X-ray, optical & IR properties

This is a catalogue of approximately 70 X-ray emitting binary systems in the Small Magellanic Cloud (SMC) that contain a Be star as the mass donor in the system and a clear X-ray pulse signature from a neutron star. The systems are generally referred to as Be/Xray binaries. It lists all their known binary characteristics (orbital period, eccentricity), the measured spin period of the compact object, plus the characteristics of the Be star (spectral type, size of the circumstellar disk, evidence for NRP behaviour). For the first time data from the Spitzer Observatory are combined with ground-based data to provide a view of these systems out into the far-IR. Many of the observational parameters are presented as statistical distributions and compared to other similar similar populations (eg isolated Be & B stars) in the SMC, and to other Be/X-ray systems in the Milky Way. In addition previous important results are re-investigated using this excellently homogeneous sample. In particular, the evidence for a bi-modality in the spin period distribution is shown to be even stronger than first proposed, and the correlation between orbital period and circumstellar disk size seen in galactic sources is shown to be clearly present in the SMC systems and quantised for the first time.Comment: 10 pages, 10 figures, 4 tables. Accepted for publication in MNRA

OGLE observations of four X-ray binary pulsars in the SMC

This paper presents analysis and interpretation of OGLE photometric data of four X-ray binary pulsar systems in the Small Magellanic Cloud: 1WGA J0054.9-7226, RX J0050.7-7316, RX J0049.1-7250, and 1SAX J0103.2-7209. In each case, the probable optical counterpart is identified on the basis of its optical colours. In the case of RX J0050.7-7316 the regular modulation of its optical light curve appears to reveal an ellipsoidal modulation with a period of 1.416 days. Using reasonable masses for the neutron star and the B star, we show that the amplitude and relative depths of the minima of the I-band light curve of RX J0050.7-7316 can be matched with an ellipsoidal model where the B star nearly fills its Roche lobe. For mass ratios in the range of 0.12 to 0.20, the corresponding best-fitting inclinations are about 55 degrees or larger. The neutron star would be eclipsed by the B star at inclinations larger than 60 degrees for this particular mass ratio range. Thus RX J0050.7-7316 is a good candidate system for further study. In particular, we would need additional photometry in several colours, and most importantly, radial velocity data for the B star before we could draw more quantitative conclusions about the component masses

Characterizing a configuration interaction excited state using natural transition geminals

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 configuration interaction singles (CIS) and state-averaged Monte Carlo configuration interaction (SA-MCCI). For each method we compare the important natural transition geminals with the dominant natural transition orbitals. We then compare SA-MCCI and full configuration interaction (FCI) with regards to the natural transition geminals using the beryllium atom. We compare using the natural transition geminals with analyzing the important configurations in the CI expansion to give the dominant transition for the beryllium atom and the carbon dimer. Finally we calculate the natural transition geminals for two electronic excitations of formamide.Comment: 15 pages, 2 figures. Mol. Phys. (2013

Approaching exact hyperpolarizabilities via sum-over-states Monte Carlo configuration interaction

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 approach to small systems that can generally be compared with full configuration interaction (FCI) results. We consider hydrogen fluoride with a 6-31g basis and then look at results, including frequency dependent properties, in an aug-cc-pVDZ basis. We extend one calculation beyond FCI by using an aug-cc-pVTZ basis. The properties of an H$_{4}$ molecule with multireference character are calculated in an aug-cc-pVDZ basis. We then investigate this method on a strongly multireference system with a larger FCI space by modelling the properties of carbon monoxide with a stretched geometry. The behavior of the approach with increasing basis size is considered by calculating results for the neon atom using aug-cc-pVDZ to aug-cc-pVQZ. We finally test if the unusual change in polarizability between the first two states of molecular oxygen can be reproduced by this method in a 6-31g basis.Comment: 11 pages, 14 figure

AX J0049.4-7323 - a close look at a neutron star interacting with a circumstellar disk

Detailed evidence on the system AX J0049.4-7323 is presented here to show how the passage of the neutron star in the binary system disrupts the circumstellar disk of the mass donor Be star. A similar effect is noted in three other Be/X-ray binary systems. Together the observational data should provide valuable tools for modelling these complex interactions.Comment: 4 pages, accepted for publication in MNRA

Exact and LDA entanglement of tailored densities in an interacting one-dimensional electron system

We calculate the `exact' potential corresponding to a one-dimensional interacting system of two electrons with a specific, tailored density. We use one-dimensional density-functional theory with a local-density approximation (LDA) on the same system and calculate densities and energies, which are compared with the `exact' ones. The `interacting-LDA system' corresponding to the LDA density is then found and its potential compared with the original one. Finally we calculate and compare the spatial entanglement of the electronic systems corresponding to the interacting-LDA and original interacting system.Comment: 7 pages, 4 figure