A mathematical and computational review of Hartree-Fock SCF methods in Quantum Chemistry

We present here a review of the fundamental topics of Hartree-Fock theory in Quantum Chemistry. From the molecular Hamiltonian, using and discussing the Born-Oppenheimer approximation, we arrive to the Hartree and Hartree-Fock equations for the electronic problem. Special emphasis is placed in the most relevant mathematical aspects of the theoretical derivation of the final equations, as well as in the results regarding the existence and uniqueness of their solutions. All Hartree-Fock versions with different spin restrictions are systematically extracted from the general case, thus providing a unifying framework. Then, the discretization of the one-electron orbitals space is reviewed and the Roothaan-Hall formalism introduced. This leads to a exposition of the basic underlying concepts related to the construction and selection of Gaussian basis sets, focusing in algorithmic efficiency issues. Finally, we close the review with a section in which the most relevant modern developments (specially those related to the design of linear-scaling methods) are commented and linked to the issues discussed. The whole work is intentionally introductory and rather self-contained, so that it may be useful for non experts that aim to use quantum chemical methods in interdisciplinary applications. Moreover, much material that is found scattered in the literature has been put together here to facilitate comprehension and to serve as a handy reference.Comment: 64 pages, 3 figures, tMPH2e.cls style file, doublesp, mathbbol and subeqn package

Combined effects of best management practices on water quality in oxbow lakes from agricultural watersheds

Water quality conditions in three oxbow lakes were examined before and after best management practices (BMPs) implementation within the Mississippi Delta. Experimental design called for the development of structural and cultural treatments to reduce sediment and associated pollutants entering watershed oxbow lakes. Three watersheds were selected and developed with different levels of BMPs. Changes in lake water quality were used as measures of management success. Analyses of water quality data prior to the implementation of BMPs suggested the lakes were stressed and ecologically damaged due to excessive sediment inflow. Significant improvements in water quality were observed with the use of cultural and structural BMPs. Sediments decreased 34-59%, while Secchi visibility and chlorophyll generally increased. The most dramatic improvements in water quality occurred in the two watersheds that featured cultural practices and combinations of cultural and structural practices. Reducing suspended sediment concentrations in these oxbow lakes favored phytoplankton production resulting in increased chlorophyll concentrations and higher concentrations of dissolved oxygen. Cultural BMPs, more so than structural BMPs, play a vital role in improving lake water quality, and are needed in addition to structural measures to ensure improved water quality in oxbow lakes receiving agricultural runoff

Environmental quality research in the Beasley Lake watershed, 1995 to 2007: Succession from conventional to conservation practices

The Beasley Lake watershed (BLW), established for the Mississippi Delta Management Systems Evaluation Area project, represents the US Mississippi Delta region in the national Conservation Effects Assessment Project. The 915-ha (2, 260-ac) BLW drains into an oxbow lake that has been monitored since 1995 when row crops were grown on 79% of the area, and the remaining area included a 25-ha (62-ac) lake and a 135-ha (330-ac) riparian forest. Currendy, row crops account for 66.5% of the area with 12.4% enrolled in the Conservation Reserve Program. Cotton (Gossypium hirsutum L.) acreage has decreased from 63.3% to 8.9%. Historical and current research in BLW focuses on monitoring lake limnology, evaluating conservation practice effects on edge-of-field runoff, quantifying changes associated with the Conservation Reserve Program, and modeling watershed responses. Applying combinations of conservation practices can significantly reduce nonpoint source pollution. For example, converting row crops to reduced tillage and transgenic herbicide-resistant crops in BLW reduced suspended sediment (70% reduction), total phosphorus (41% reduction), and pesticide concentrations in lake water. Corresponding increases in Secchi visibility (97%) and chlorophyll a (a primary productivity indicator) likely contributed to improved fish productivity (e.g., fish weight increase comparing 1998 and 2004: Micropterus salmoides 87%, Lepomis macrochirus, 65%) during this period. Additional studies should quantify effects of individual practices and improve modeling tools for making better management decisions. The utilization of the Annualized Agricultural Non-Point Source (AnnAGNPS) model and the Riparian Ecosystem Management Model (REMM) together provides additional information on the effectiveness of conservation practices within the watershed by combining technology that assesses riparian buffer effectiveness in filtering nutrients at the field scale with the watershed water quality transport capabilities of the AnnAGNPS model

Mitigation of two pyrethroid insecticides in a Mississippi Delta constructed wetland.

Constructed wetlands are a suggested best management practice to help mitigate agricultural runoff before entering receiving aquatic ecosystems. A constructed wetland system (180 m x 30 m), comprising a sediment retention basin and two treatment cells, was used to determine the fate and transport of simulated runoff containing the pyrethroid insecticides lambda-cyhalothrin and cyfluthrin, as well as suspended sediment. Wetland water, sediment, and plant samples were collected spatially and temporally over 55 d. Results showed 49 and 76% of the study's measured lambda-cyhalothrin and cyfluthrin masses were associated with vegetation, respectively. Based on conservative effects concentrations for invertebrates and regression analyses of maximum observed wetland aqueous concentrations, a wetland length of 215 m x 30 m width would be required to adequately mitigate 1% pesticide runoff from a 14 ha contributing area. Results of this experiment can be used to model future design specifications for constructed wetland mitigation of pyrethroid insecticides

Diazinon mitigation in constructed Wetlands: Influence of vegetation

In intensively cultivated areas, agriculture is a significant source of pesticides associated with storm runoff. When these pollutants enter aquatic receiving waters, they have potential to damage nearby aquatic ecosystems. Constructed wetlands are a best management practice (BMP) designed to help alleviate this potential problem. A constructed wetland system (180×30 m) comprised of a sediment retention basin and two treatment cells was used to determine fate and transport of a simulated storm runoff event containing the insecticide diazinon and suspended sediment. Wetland water, sediment, and plant samples were collected spatially and temporally over 55 d. Results indicated that 43% of the study's measured diazinon mass was associated with plant material, while 23 and 34% were measured in sediment and water, respectively. Mean diazinon concentrations in water, sediment, and plants for the 55-d study were 18.1±4.5 μg/l, 26.0±8.0 μg/kg, and 97.8±10.7 μg/kg, respectively. Aqueous concentrations fluctuated in the wetlands between 51-86 μg/l for the first 4 h of the experiment; however, by 9 h, aqueous concentrations were approximately 16 μg/l. During the 55 d experiment, 0.3 m of rainfall contributed to fluctuations in diazinon concentrations. Results of this experiment can be used to model future design specifications for mitigation of diazinon and other pesticides. © 2007 Springer Science+Business Media B.V

Atuação da cirurgia plástica no tratamento de feridas complexas

OBJETIVO: Relatar a atuação da Cirurgia Plástica no tratamento das feridas complexas em hospital terciário, analisando suas características, tipos de lesões e condutas adotadas, com ênfase no tratamento cirúrgico. MÉTODOS: Análise retrospectiva dos pacientes com feridas complexas atendidos pela Cirurgia Plástica em hospital terciário, através dos pedidos de consulta, em um período de cinco anos (2006 a 2010). A coleta dos dados foi obtida a partir de atendimentos realizados, avaliações seriadas e registros do prontuário médico. RESULTADOS: Foram atendidos 1927 pacientes (32 consultas/mês), com média de idade de 46,3 anos, predominando o sexo masculino (62%). As especialidades cirúrgicas solicitaram 1076 consultas (56%) e as clínicas, 851 (44%). A distribuição por tipo de ferida demonstrou predomínio das úlceras por pressão (635/33%), das feridas traumáticas (570/30%), cirúrgicas complicadas (305/16%) e necrotizantes (196/10%), sendo o restante representado por vasculite (83/4%), úlceras venosas (79/4%), diabéticas (41/2%) e pós-radiação (18/1%). O tratamento foi operatório em 1382 pacientes (72%) e não-operatório em 545 casos (28%). Nos pacientes operados, realizaram-se 3029 operações, predominando os desbridamentos (1988/65%) e enxertias de pele (619/21%) associadas ou não com a terapia por pressão negativa (vácuo), seguido pelos retalhos pediculados (237/8%), reimplantes digitais (81/3%), retalhos microcirúrgicos (66/2%) e outros procedimentos (38/1%). CONCLUSÃO: O cirurgião plástico demonstrou ter importante atuação no tratamento das feridas complexas por adotar o tratamento cirúrgico mais precocemente, colaborando para a efetiva resolução dos casos