Charge self-consistent dynamical mean field theory calculations incombination with linear combination of numerical atomic orbitalsframework based density functional theory

We present a formalism of charge self-consistent dynamical mean field theory(DMFT)in combination with densityfunctional theory(DFT)within the linear combination of numerical atomic orbitals(LCNAO)framework.We implementedthe charge self-consistent DFT+DMFT formalism by interfacing a full-potential all-electron DFT code with threehybridization expansion-based continuous-time quantum Monte Carlo impurity solvers.The benchmarks on several 3d,4fand 5f strongly correlated electron systems validated our formalism and implementation.Furthermore,within the LCANOframework,our formalism is general and the code architecture is extensible,so it can work as a bridge merging differentLCNAO DFT packages and impurity solvers to do charge self-consistent DFT+DMFT calculations.

Self-consistent assessment of Li^(+) ion cathodes:Theory vs.experiments

Transition metal oxide cathodes such as layered Li Co O_(2),spinel Li Mn_(2)O_(4) and olivine Li Fe PO4 have been commercialized for several decades and widely used in the rechargeable Li-ion batteries(LIBs).While great theoretical efforts have been made using the density functional theory(DFT)method,leading to insightful understanding covering materials stability and functional properties,the lack of consistency in choices of functionals and/or convergence criteria makes it somewhat difficult to compare results.It is therefore highly useful to assess these established systems towards self-consistency,thus offering a reliable working basis for theoretical formulation of novel cathodes.Here in this work,we have carried out systematic DFT calculations on the basis of recently established framework covering both thermodynamic stability,functional properties and associated mechanisms.Efforts have been made in selfconsistent selection of exchange-correlation(XC)functionals in terms of dependable accuracy with affordable computational cost,which is essential for high-throughput first-principles calculations.The outcome of the current work on three established cathode systems is in very good agreement with experimental data,and the methodology is to provide a solid basis for designing novel cathode materials without using costing non-local exchange-correlation functionals for structure-energy calculations.

Application of self-consistent field theory to self-assembled bilayer membranes

Bilayer membranes self-assembled from amphiphilic molecules such as lipids, surfactants, and block copolymers are ubiquitous in biological and physiochemical systems. The shape and structure of bilayer membranes depend crucially on their mechanical properties such as surface tension, bending moduli, and line tension. Understanding how the molecular properties of the amphiphiles determine the structure and mechanics of the self-assembled bilayers requires a molecularly detailed theoretical framework. The self-consistent field theory provides such a theoretical framework, which is capable of accurately predicting the mechanical parameters of self-assembled bilayer membranes. In this mini review we summarize the formulation of the self-consistent field theory, as exemplified by a model system composed of flexible amphiphilic chains dissolved in hydrophilic polymeric solvents, and its application to the study of self-assembled bilayer membranes.

Self-consistent field theory of adsorption of flexible polyelectrolytes onto an oppositely charged sphere

The adsorption of flexible polyelectrolyte （PE） with the smeared charge distribution onto an oppositely charged sphere immersed in a PE solution is studied numerically with the continuum self-consistent field theory. The power law scaling relationships between the boundary layer thickness and the surface charge density and the charge fraction of PE chains revealed in the study are in good agreement with the existing analytical result. The curvature effect on the degree of charge compensation of the total amount of charges on the adsorbed PE chains over the surface charges is examined, and a clear understanding of it based on the dependences of the degree of charge compensation on the surface charge density and the charge fraction of PE chains is established.

The Self-Consistent Nonlinear Theory of Charged Particle Beam Acceleration by Slowed Circularly Polarized Electromagnetic Waves

The relativistic interaction of charged particle beams with a circularly polarized electromagnetic wave propagating along a uniform guiding magnetic field in the tunneling of a dielectric medium is analyzed. The acceleration mechanism and a self-consistent nonlinear theory are presented for the interaction of relativistic charged particle beams with electromagnetic waves. Numerical results show that the beam particle can be efficiently accelerated in the interaction process.

<i>Ab-Initio</i>Self-Consistent Density Functional Theory Description of Rock-Salt Magnesium Selenide (MgSe)

We report results on electronic, transport, and bulk properties of rock-salt magnesium selenide (MgSe), from density functional theory (DFT) calculations. We utilized a local density approximation (LDA) potential and the linear combination of atomic orbitals formalism (LCAO). We followed the Bagayoko, Zhao, and Williams (BZW) method, as enhanced by Ekuma and Franklin (BZW-EF), to perform a generalized minimization of the energy, down to the actual ground state of the material. We describe the successive, self-consistent calculations, with augmented basis sets, that are needed for this generalized minimization. Due to the generalized minimization, our results have the full, physical content of DFT, as per the second DFT theorem [AIP Advances, 4, 127104 (2014)]. Our calculated, indirect bandgap of 2.49 eV, for a room temperature lattice constant of 5.460 Å, agrees with experimental findings. We present the ground-state band structure, the related total and partial densities of states, DOS and PDOS, respectively, and electron and hole effective masses for the material. Our calculated bulk modulus of 63.1 GPa is in excellent agreement with the experimental value of 62.8 ± 1.6 GPa. Our predicted equilibrium lattice constant, at zero temperature, is 5.424 Å, with a corresponding indirect bandgap of 2.51 eV. We discuss the reasons for the agreements between our findings and available, corresponding, experimental ones, particularly for the band gap, unlike the previous DFT results obtained with ab-initio LDA or GGA potentials.

Comparing Three of the Leadership Theories: Leader-Member Exchange Theory,transformational Leadership and Team Leadership

Leadership is a complex process.It is one of the most researched areas around the world.It has gained importance in every walk of life from politics to business and from education to social organizations.According to the study of"Leadership in Adult Education Venues",here has a much more clear recognition of leadership:leadership is a process whereby an individual influences a group of individuals to achieve a common goal.There are many approaches of leadership throughout the study of this class,the three theories of leadership I choose to describe in this paper are:Leader-Member Exchange(LMX)Theory,Transformational Leadership,and Team Leadership.

问题与回答——Theorizing A New Agenda for Architecture,An Anthology of Architectural Theory,1965～1995一书引起的思考

内斯比特(KateNesbitt)在她的Theorizing A New Agenda for Architecture,An Anthology of Architectural Theory,1965～1995一书中较为全面地介绍了当代西方建筑理论界所关心的主要问题及其相关的思考。对于这些问题,国内建筑理论界也有自己的认识。该文通过对两者的比较,试图理清建筑理论的基本意义,那就是提出问题并引起思考。

Two new integrable couplings of the soliton hierarchies with self-consistent sources

A kind of integrable coupling of soliton equations hierarchy with self-consistent sources associated with s/（4） has been presented （Yu F J and Li L 2009 Appl. Math. Comput. 207 171; Yu F J 2008 Phys. Lett. A 372 6613）. Based on this method, we construct two integrable couplings of the soliton hierarchy with self-consistent sources by using the loop algebra sl（4）. In this paper, we also point out that there are some errors in these references and we have corrected these errors and set up new formula. The method can be generalized to other soliton hierarchy with self-consistent sources.

Solving Non-Isospectral mKdV Equation and Sine-Gordon Equation Hierarchies with Self-Consistent Sources via Inverse Scattering Transform

N-soliton solutions of the hierarchy of non-isospectral mKdV equation with self-consistent sources andthe hierarchy of non-isospectral sine-Gordon equation with self-consistent sources are obtained via the inverse scatteringtransform.

A New Integrable Couplings of Classical-Boussinesq Hierarchy with Self-Consistent Sources

A kind of integrable couplings of soliton equations hierarchy with self-consistent sources associated with sl（4） is presented by Yu. Based on this method, we construct a new integrable couplings of the classical-Boussinesq hierarchy with self-consistent sources by using of loop algebra sl（4）. In this paper, we also point out that there exist some errors in Yu＇s paper and have corrected these errors and set up new formula. The method can be generalized other soliton hierarchy with self-consistent sources.

Integrable Coupling System of JM Equations Hierarchy with Self-Consistent Sources

We propose a systematic method for generalizing the integrable couplings of soliton eqhations hierarchy with self-consistent sources associated with s/（4）. The JM equations hierarchy with self-consistent sources is derived. Furthermore, an integrable couplings of the JM soliton hierarchy with self-consistent sources is presented by using of the loop algebra sl（4）.

On Coupled KdV Equations with Self-consistent Sources

The coupled Korteweg-de Vries （CKdV） equation with self-consistent sources （CKdVESCS） and its Lax representation are derived. We present a generalized binary Darboux transformation （GBDT） with an arbitrary time- dependent function for the CKdVESCS as well as the formula for the N-times repeated GBDT. This GBDT provides non-auto-Biicklund transformation between two CKdVESCSs with different degrees of sources and enables us to construct more generM solutions with N arbitrary t-dependent functions. We obtain positon, negaton, complexiton, and negaton- positon solutions of the CKdVESCS.

RENEWAL OF BASIC LAWS AND PRINCIPLES FOR POLAR CON-TINUUM THEORIES (Ⅱ)—MICROMORPHIC CONTINUUM THEORY AND COUPLE STRESS THEORY

The purpose is to reestablish the balance laws of momentum, angular momentum and energy and to derive the corresponding local and nonlocal balance equations for micromorphic continuum mechanics and couple stress theory. The desired results for micromorphic continuum mechanics and couple stress theory are naturally obtained via direct transitions and reductions from the coupled conservation law of energy for micropolar continuum theory, respectively. The basic balance laws and equations for micromorphic continuum mechanics and couple stress theory are constituted by combining these results derived here and the traditional conservation laws and equations of mass and microinertia and the entropy inequality. The incomplete degrees of the former related continuum theories are clarified. Finally, some special cases are conveniently derived.

Nonlinear integrable couplings of a nonlinear Schrdinger-modified Korteweg de Vries hierarchy with self-consistent sources

By means of the Lie algebra B 2,a new extended Lie algebra F is constructed.Based on the Lie algebras B 2 and F,the nonlinear Schro¨dinger-modified Korteweg de Vries（NLS-mKdV） hierarchy with self-consistent sources as well as its nonlinear integrable couplings are derived.With the help of the variational identity,their Hamiltonian structures are generated.

Self-assembly of lipids and nanoparticles in aqueous solution:Self-consistent field simulations

Self-assembled nanostructures of lipids and nanoparticles hold great promise for applications in such fields as nanomedicine. This paper uses the self-consistent field theory to investigate the self-assembly behavior of lipid molecules and nanoparticles with different shapes in an aqueous solution. It is found that the lipid molecules can form monolayered and bilayered nanostructures around the nanopartieles with different shapes （e.g., triangular, square, hexagonal and octangular）. With decreasing the size of nanoparticles or increasing the number of polygon edges, the shape of lipid layers will approach an approximately spherical shape. These findings may help to predict and design novel drug delivery nanocarriers.

A new six-component super soliton hierarchy and its self-consistent sources and conservation laws

A new six-component super soliton hierarchy is obtained based on matrix Lie super algebras. Super trace identity is used to furnish the super Hamiltonian structures for the resulting nonlinear super integrable hierarchy. After that, the self- consistent sources of the new six-component super soliton hierarchy are presented. Furthermore, we establish the infinitely many conservation laws for the integrable super soliton hierarchy.

CONSISTENCY BETWEEN INDEPENDENCE THEOREMS AND GENERALIZED SELF-CONSISTENT METHOD

Recently Zheng & Hwang established a series of independence theorems concerning with planar effective elastic properties. It is manifested that the estimation of the effective elastic properties of microcracked solids through the generalized self-consistent method (GSCM) contradicts with these independence theorems. In this paper it is shown that such contradiction is actually caused by the approximate algorithm adopted, while the exact solution of GSCM is consistent with these rigorously established independence theorems. Since only an approximate algorithm in GCSM is available in dealing with problems involving non-circular inclusions or holes, an intrinsic GSCM is proposed, which can be performed based on an approximate algorithm and the corresponding estimations are consistent with the independence theorems.

A Self-Consistent Model on Cylindrical Monopole Plasma Antenna Excited by Surface Wave Based on the Maxwell-Boltzmann Equation

The paper analyzes the motion of electron in plasma antenna and the distribution of electromagnetic field power around the plasma antenna, and proposes a self-consistent model according to the structure of cylindrical monopole plasma antenna excited by surface wave;calculation of the model is based on Maxwell-Boltzmann equation and gas molecular dynamics theory. The calculation results show that this method can reflect the relationships between the external excitation power, gas pressure, discharge current and the characteristic of plasma. It is an accurate method to predicate and calculate the parameters of plasma antenna.

Self-consistent parabolized stability equation(PSE) method for compressible boundary layer

The parabolized stability equation （PSE） method has been proven to be a useful and convenient tool for the investigation of the stability and transition problems of boundary layers. However, in its original formulation, for nonlinear problems, the complex wave number of each Fourier mode is determined by the so-called phase-locked rule, which results in non-self-consistency in the wave numbers. In this paper, a modification is proposed to make it self-consistent. The main idea is that, instead of allowing wave numbers to be complex, all wave numbers are kept real, and the growth or decay of each mode is simply manifested in the growth or decay of the modulus of its shape function. The validity of the new formulation is illustrated by comparing the results with those from the corresponding direct numerical simulation （DNS） as applied to a problem of compressible boundary layer with Mach number 6.