Calculation Of Non-Adiabatic Coupling Vectors In A Local-Orbital Basis Set

The following article appeared in Journal of Chemical Physics 138.15 (2013): 154106 and may be found at http://scitation.aip.org/content/aip/journal/jcp/138/15/10.1063/1.4801511Most of today's molecular-dynamics simulations of materials are based on the Born-Oppenheimer approximation. There are many cases, however, in which the coupling of the electrons and nuclei is important and it is necessary to go beyond the Born-Oppenheimer approximation. In these methods, the non-adiabatic coupling vectors are fundamental since they represent the link between the classical atomic motion of the nuclei and the time evolution of the quantum electronic state. In this paper we analyze the calculation of non-adiabatic coupling vectors in a basis set of local orbitals and derive an expression to calculate them in a practical and computationally efficient way. Some examples of the application of this expression using a local-orbital density functional theory approach are presented for a few simple molecules: H3, formaldimine, and azobenzene. These results show that the approach presented here, using the Slater transition-state density, is a very promising way for the practical calculation of non-adiabatic coupling vectors for large systems.This work was partially supported by Spanish Ministerio de Economía y Competitividad (Contract No.FIS2010-16046), the Comunidad de Madrid (Contract No.S2009/MAT-1467), the Office of Science, Basic Energy Sciences in the US Department of Energy (Grant No. DEFG02-10ER16164), the Czech Science Foundation (GAČR)(Project No. 204/10/0952), the Grant of the MŠMT of the Czech Republic (Grant No. ME 09048), and COST-CMTS Action CM1002 (CODECS). J.O. gratefully acknowledges support from the Spanish Ministerio de Ciencia e Innovación (PR2008-0027). E.A. gratefully acknowledges financial support by the Consejería de Educación de la Comunidad de Madrid and Fondo Social Europeo

The Probiotic BioPlus 2B as an Alternative to Antibiotics in Diets for Broiler Chickens

The main aim of this work was to compare the stimulatory effect of the probiotic BioPlus 2B with that of the antibiotic Avilamycin on the growth and feed conversion in broiler chickens. The growth experiment was performed with one-day-old sexed female and male ROSS 308 hybrid chickens (240 females and 240 males) placed in 24 cages. They were fed the starter diet from Day 1 to Day 14, followed by the grower from Day 15 to Day 35 and the finisher in a loose form from Day 36 to Day 42. Diets and water were available ad libitum. The control slaughter of chickens was performed at the end of the experiment (Day 42) to determine the slaughter yield and the content of inner fat in the final product. The supplementation of the diets used in broiler prefattening and fattening with BioPlus 2B resulted in a 4–5% weight gain (P P P < 0.01) in chickens fed diets containing probiotic and antibiotic products compared to the group of chickens fed the diet not supplemented with a growth promotor. The weight of inner fat in chickens under study did not differ significantly either between experimental groups or between sexes