We propose an efficient implementation of combining dynamical mean field theory（DMFT） with electronic structural calculation based on the local density approximation（LDA）.The pseudo-potential-plane-wave method is ...We propose an efficient implementation of combining dynamical mean field theory（DMFT） with electronic structural calculation based on the local density approximation（LDA）.The pseudo-potential-plane-wave method is used in the LDA part,which enables it to be applied to large systems.The full loop self consistency of the charge density has been reached in our implementation,which allows us to compute the total energy related properties.The procedure of LDA＋DMFT is introduced in detail with a complete flow chart.We have also applied our code to study the electronic structure of several typical strong correlated materials,including cerium,americium and NiO.Our results fit quite well with both the experimental data and previous studies.展开更多
Background: The well-established DMFT index has been used for over 75 years as a key for measuring dental caries in dentistry. DMFT is applied to permanent dentition and expressed as the total number of teeth decayed ...Background: The well-established DMFT index has been used for over 75 years as a key for measuring dental caries in dentistry. DMFT is applied to permanent dentition and expressed as the total number of teeth decayed (D), missing (M), or filled (F), tooth (T) in an individual. Objectives: The objective of this study is to build a mathematical model for the existing DMFT index and compare its parameters by suggested new mathematical model. Mathematical Models: Fixed Model: Is a mathematical model for the existing DMFT index and will be considered as fixed model;in which all individuals under screening will have the same probability θ, 0 ≤ θ ≤1 of dental caries. In this fixed model the unit of the screening is the individual, and will be evaluated for caries as a dichotomous (0, 1) variable. Random Model: The new suggested model is a random model that suggests a mouth of an individual as an environment and the tooth is a unit of research. In this random model, only the teeth in one mouth have the same probability θ, 0 ≤ θi ≤ 1 where i =1, 2...,k ;number of screening individuals. Expected Outcome: Mathematically, the fixed model will highlight what the value 1 will hide as information and hence this may explain why the average of DMFT is may be overestimated for any sample studied using fixed model. The random model will yield a cumulative weighed probability on the function of the number of teeth screened per mouth θ, 0 ≤ θ ≤ 1, hence the average DMFT index will be weighed against the number of teeth screened per all subjects. Conclusion: The random model yields an average and more realistic expected value for the population studied. Furthermore, in such model, it is easy to estimate the variance and it is obvious that this model yields the smallest variance.展开更多
基金Project supported by the National Basic Research Program of China(Grant No.2011CBA00108)the National Natural Science Foundation of China(Grants Nos.10876042 and 10874158)+1 种基金the Development Foundation of China Academy of Engineering Physics(Grants Nos.2008A0101001 and 2010A0101001)the Fund of the Laboratory of Shock Wave and Detonation Physics, Institute of Fluid Physics,China Academy of Engineering Physics(Grant No.2011-056000-0833F)
文摘We propose an efficient implementation of combining dynamical mean field theory（DMFT） with electronic structural calculation based on the local density approximation（LDA）.The pseudo-potential-plane-wave method is used in the LDA part,which enables it to be applied to large systems.The full loop self consistency of the charge density has been reached in our implementation,which allows us to compute the total energy related properties.The procedure of LDA＋DMFT is introduced in detail with a complete flow chart.We have also applied our code to study the electronic structure of several typical strong correlated materials,including cerium,americium and NiO.Our results fit quite well with both the experimental data and previous studies.
文摘Background: The well-established DMFT index has been used for over 75 years as a key for measuring dental caries in dentistry. DMFT is applied to permanent dentition and expressed as the total number of teeth decayed (D), missing (M), or filled (F), tooth (T) in an individual. Objectives: The objective of this study is to build a mathematical model for the existing DMFT index and compare its parameters by suggested new mathematical model. Mathematical Models: Fixed Model: Is a mathematical model for the existing DMFT index and will be considered as fixed model;in which all individuals under screening will have the same probability θ, 0 ≤ θ ≤1 of dental caries. In this fixed model the unit of the screening is the individual, and will be evaluated for caries as a dichotomous (0, 1) variable. Random Model: The new suggested model is a random model that suggests a mouth of an individual as an environment and the tooth is a unit of research. In this random model, only the teeth in one mouth have the same probability θ, 0 ≤ θi ≤ 1 where i =1, 2...,k ;number of screening individuals. Expected Outcome: Mathematically, the fixed model will highlight what the value 1 will hide as information and hence this may explain why the average of DMFT is may be overestimated for any sample studied using fixed model. The random model will yield a cumulative weighed probability on the function of the number of teeth screened per mouth θ, 0 ≤ θ ≤ 1, hence the average DMFT index will be weighed against the number of teeth screened per all subjects. Conclusion: The random model yields an average and more realistic expected value for the population studied. Furthermore, in such model, it is easy to estimate the variance and it is obvious that this model yields the smallest variance.
