An efficient and accurate scalar auxiliary variable(SAV)scheme for numerically solving nonlinear parabolic integro-differential equation(PIDE)is developed in this paper.The original equation is first transformed into ...An efficient and accurate scalar auxiliary variable(SAV)scheme for numerically solving nonlinear parabolic integro-differential equation(PIDE)is developed in this paper.The original equation is first transformed into an equivalent system,and the k-order backward differentiation formula(BDF k)and central difference formula are used to discretize the temporal and spatial derivatives,respectively.Different from the traditional discrete method that adopts full implicit or full explicit for the nonlinear integral terms,the proposed scheme is based on the SAV idea and can be treated semi-implicitly,taking into account both accuracy and effectiveness.Numerical results are presented to demonstrate the high-order convergence(up to fourth-order)of the developed schemes and it is computationally efficient in long-time computations.展开更多
This paper develops a generalized scalar auxiliary variable(SAV)method for the time-dependent Ginzburg-Landau equations.The backward Euler method is used for discretizing the temporal derivative of the time-dependent ...This paper develops a generalized scalar auxiliary variable(SAV)method for the time-dependent Ginzburg-Landau equations.The backward Euler method is used for discretizing the temporal derivative of the time-dependent Ginzburg-Landau equations.In this method,the system is decoupled and linearized to avoid solving the non-linear equation at each step.The theoretical analysis proves that the generalized SAV method can preserve the maximum bound principle and energy stability,and this is confirmed by the numerical result,and also shows that the numerical algorithm is stable.展开更多
A second order accurate(in time)numerical scheme is analyzed for the slope-selection(SS)equation of the epitaxial thin film growth model,with Fourier pseudo-spectral discretization in space.To make the numerical schem...A second order accurate(in time)numerical scheme is analyzed for the slope-selection(SS)equation of the epitaxial thin film growth model,with Fourier pseudo-spectral discretization in space.To make the numerical scheme linear while preserving the nonlinear energy stability,we make use of the scalar auxiliary variable(SAV)approach,in which a modified Crank-Nicolson is applied for the surface diffusion part.The energy stability could be derived a modified form,in comparison with the standard Crank-Nicolson approximation to the surface diffusion term.Such an energy stability leads to an H2 bound for the numerical solution.In addition,this H2 bound is not sufficient for the optimal rate convergence analysis,and we establish a uniform-in-time H3 bound for the numerical solution,based on the higher order Sobolev norm estimate,combined with repeated applications of discrete H¨older inequality and nonlinear embeddings in the Fourier pseudo-spectral space.This discrete H3 bound for the numerical solution enables us to derive the optimal rate error estimate for this alternate SAV method.A few numerical experiments are also presented,which confirm the efficiency and accuracy of the proposed scheme.展开更多
In this paper,we consider the Cahn-Hilliard-Hele-Shaw(CHHS)system with the dynamic boundary conditions,in which both the bulk and surface energy parts play important roles.The scalar auxiliary variable approach is int...In this paper,we consider the Cahn-Hilliard-Hele-Shaw(CHHS)system with the dynamic boundary conditions,in which both the bulk and surface energy parts play important roles.The scalar auxiliary variable approach is introduced for the physical system;the mass conservation and energy dissipation is proved for the CHHS system.Subsequently,a fully discrete SAV finite element scheme is proposed,with the mass conservation and energy dissipation laws established at a theoretical level.In addition,the convergence analysis and error estimate is provided for the proposed SAV numerical scheme.展开更多
The second-order backward differential formula(BDF2)and the scalar auxiliary variable(SAV)approach are applied to con‐struct the linearly energy stable numerical scheme with the variable time steps for the epitaxial ...The second-order backward differential formula(BDF2)and the scalar auxiliary variable(SAV)approach are applied to con‐struct the linearly energy stable numerical scheme with the variable time steps for the epitaxial thin film growth models.Under the stepratio condition 0<τ_(n)/τ_(n-1)<4.864,the modified energy dissipation law is proven at the discrete levels with regardless of time step size.Nu‐merical experiments are presented to demonstrate the accuracy and efficiency of the proposed numerical scheme.展开更多
In this paper,we construct two fully decoupled,second-order semi-discrete numerical schemes for the Boussinesq equations based on the scalar auxiliary variable(SAV)approach.By introducing a scalar auxiliary variable,t...In this paper,we construct two fully decoupled,second-order semi-discrete numerical schemes for the Boussinesq equations based on the scalar auxiliary variable(SAV)approach.By introducing a scalar auxiliary variable,the original Boussinesq system is transformed into an equivalent one.Then we discretize it using the second-order backward di erentiation formula(BDF2)and Crank-Nicolson(CN)to obtain two second-order time-advanced schemes.In both numerical schemes,a pressure-correction method is employed to decouple the velocity and pressure.These two schemes possess the desired property that they can be fully decoupled with satisfying unconditional stability.We rigorously prove both the unconditional stability and unique solvability of the discrete schemes.Furthermore,we provide detailed implementations of the decoupling procedures.Finally,various 2D numerical simulations are performed to verify the accuracy and energy stability of the proposed schemes.展开更多
In this work,we construct two efficient fully decoupled,linear,unconditionally stable numerical algorithms for the thermally coupled incompressible magnetohydrodynamic equations.Firstly,in order to obtain the desired ...In this work,we construct two efficient fully decoupled,linear,unconditionally stable numerical algorithms for the thermally coupled incompressible magnetohydrodynamic equations.Firstly,in order to obtain the desired algorithm,we introduce a scalar auxiliary variable(SAV)to get a new equivalent system.Secondly,by combining the pressure-correction method and the explicit-implicit method,we perform semi-discrete numerical algorithms of first and second order,respectively.Then,we prove that the obtained algorithms follow an unconditionally stable law in energy,and we provide a detailed implementation process,which we only need to solve a series of linear differential equations with constant coefficients at each time step.More importantly,with some powerful analysis,we give the order of convergence of the errors.Finally,to illustrate theoretical results,some numerical experiments are given.展开更多
In this paper,we construct a new class of efficient and high-order schemes for the Cahn-Hilliard-Navier-Stokes equations with periodic boundary conditions.These schemes are based on two types of scalar auxiliary varia...In this paper,we construct a new class of efficient and high-order schemes for the Cahn-Hilliard-Navier-Stokes equations with periodic boundary conditions.These schemes are based on two types of scalar auxiliary variable approaches.By using a new pressure correction method,the accuracy of the pressure has been greatly improved.Furthermore,one only needs to solve a series of fully decoupled linear equations with constant coefficients at each time step.In addition,we prove the unconditional energy stability of the schemes,rigorously.Finally,plenty of numerical simulations are carried out to verify the convergence rates,stability,and effectiveness of the proposed schemes numerically.展开更多
In this paper,we explore bound preserving and high-order accurate local discontinuous Galerkin(LDG)schemes to solve a class of chemotaxis models,including the classical Keller-Segel(KS)model and two other density-depe...In this paper,we explore bound preserving and high-order accurate local discontinuous Galerkin(LDG)schemes to solve a class of chemotaxis models,including the classical Keller-Segel(KS)model and two other density-dependent problems.We use the convex splitting method,the variant energy quadratization method,and the scalar auxiliary variable method coupled with the LDG method to construct first-order temporal accurate schemes based on the gradient flow structure of the models.These semi-implicit schemes are decoupled,energy stable,and can be extended to high accuracy schemes using the semi-implicit spectral deferred correction method.Many bound preserving DG discretizations are only worked on explicit time integration methods and are difficult to get high-order accuracy.To overcome these difficulties,we use the Lagrange multipliers to enforce the implicit or semi-implicit LDG schemes to satisfy the bound constraints at each time step.This bound preserving limiter results in the Karush-Kuhn-Tucker condition,which can be solved by an efficient active set semi-smooth Newton method.Various numerical experiments illustrate the high-order accuracy and the effect of bound preserving.展开更多
In this work, an unconditionally stable, decoupled, variable time step scheme is presentedfor the incompressible Navier-Stokes equations. Based on a scalar auxiliary variablein exponential function, this fully discret...In this work, an unconditionally stable, decoupled, variable time step scheme is presentedfor the incompressible Navier-Stokes equations. Based on a scalar auxiliary variablein exponential function, this fully discrete scheme combines the backward Euler schemefor temporal discretization with variable time step and a mixed finite element method forspatial discretization, where the nonlinear term is treated explicitly. Moreover, withoutany restriction on the time step, stability of the proposed scheme is discussed. Besides,error estimate is provided. Finally, some numerical results are presented to illustrate theperformances of the considered numerical scheme.展开更多
We present a decoupled,linearly implicit numerical scheme with energy stability and mass conservation for solving the coupled Cahn-Hilliard system.The time-discretization is done by leap-frog method with the scalar au...We present a decoupled,linearly implicit numerical scheme with energy stability and mass conservation for solving the coupled Cahn-Hilliard system.The time-discretization is done by leap-frog method with the scalar auxiliary variable(SAV)approach.It only needs to solve three linear equations at each time step,where each unknown variable can be solved independently.It is shown that the semi-discrete scheme has second-order accuracy in the temporal direction.Such convergence results are proved by a rigorous analysis of the boundedness of the numerical solution and the error estimates at different time-level.Numerical examples are presented to further confirm the validity of the methods.展开更多
In this paper,a linearized energy-stable scalar auxiliary variable(SAV)Galerkin scheme is investigated for a two-dimensional nonlinear wave equation and the unconditional superconvergence error estimates are obtained ...In this paper,a linearized energy-stable scalar auxiliary variable(SAV)Galerkin scheme is investigated for a two-dimensional nonlinear wave equation and the unconditional superconvergence error estimates are obtained without any certain time-step restrictions.The key to the analysis is to derive the boundedness of the numerical solution in the H^(1)-norm,which is different from the temporal-spatial error splitting approach used in the previous literature.Meanwhile,numerical results are provided to confirm the theoretical findings.展开更多
In this paper,we construct efficient schemes based on the scalar auxiliary variable block-centered finite difference method for the modified phase field crystal equation,which is a sixth-order nonlinear damped wave eq...In this paper,we construct efficient schemes based on the scalar auxiliary variable block-centered finite difference method for the modified phase field crystal equation,which is a sixth-order nonlinear damped wave equation.The schemes are linear,conserve mass and unconditionally dissipate a pseudo energy.We prove rigorously second-order error estimates in both time and space for the phase field variable in discrete norms.We also present some numerical experiments to verify our theoretical results and demonstrate the robustness and accuracy.展开更多
In this paper,based on the imaginary time gradient flow model in the density functional theory,a scalar auxiliary variable(SAV)method is developed for the ground state calculation of a given electronic structure syste...In this paper,based on the imaginary time gradient flow model in the density functional theory,a scalar auxiliary variable(SAV)method is developed for the ground state calculation of a given electronic structure system.To handle the orthonormality constraint on those wave functions,two kinds of penalty terms are introduced in designing the modified energy functional in SAV,i.e.,one for the norm preserving of each wave function,another for the orthogonality between each pair of different wave functions.A numerical method consisting of a designed scheme and a linear finite element method is used for the discretization.Theoretically,the desired unconditional decay of modified energy can be obtained from our method,while computationally,both the original energy and modified energy decay behaviors can be observed successfully from a number of numerical experiments.More importantly,numerical results show that the orthonormality among those wave functions can be automatically preserved,without explicitly preserving orthogonalization operations.This implies the potential of our method in large-scale simulations in density functional theory.展开更多
In this paper,we present and analyze an energy-conserving and linearly implicit scheme for solving the nonlinear wave equations.Optimal error estimates in time and superconvergent error estimates in space are establis...In this paper,we present and analyze an energy-conserving and linearly implicit scheme for solving the nonlinear wave equations.Optimal error estimates in time and superconvergent error estimates in space are established without certain time-step restrictions.The key is to estimate directly the solution bounds in the H-norm for both the nonlinear wave equation and the corresponding fully discrete scheme,while the previous investigations rely on the temporal-spatial error splitting approach.Numerical examples are presented to confirm energy-conserving properties,unconditional convergence and optimal error estimates,respectively,of the proposed fully discrete schemes.展开更多
Abstract.In this paper,we propose,analyze and numerically validate a conservative finite element method for the nonlinear Schrodinger equation.A scalar auxiliary variable(SAV)is introduced to reformulate the nonlinear...Abstract.In this paper,we propose,analyze and numerically validate a conservative finite element method for the nonlinear Schrodinger equation.A scalar auxiliary variable(SAV)is introduced to reformulate the nonlinear Schrodinger equation into an equivalent system and to transform the energy into a quadratic form.We use the standard continuous finite element method for the spatial discretization,and the relaxation Runge-Kutta method for the time discretization.Both mass and energy conservation laws are shown for the semi-discrete finite element scheme,and also preserved for the full-discrete scheme with suitable relaxation coefficient in the relaxation Runge-Kutta method.Numerical examples are presented to demonstrate the accuracy of the proposed method,and the conservation of mass and energy in long time simulations.展开更多
The main objective of this paper is to present an efficient structure-preserving scheme,which is based on the idea of the scalar auxiliary variable approach,for solving the twodimensional space-fractional nonlinear Sc...The main objective of this paper is to present an efficient structure-preserving scheme,which is based on the idea of the scalar auxiliary variable approach,for solving the twodimensional space-fractional nonlinear Schrodinger equation.First,we reformulate the equation as an canonical Hamiltonian system,and obtain a new equivalent system via introducing a scalar variable.Then,we construct a semi-discrete energy-preserving scheme by using the Fourier pseudo-spectral method to discretize the equivalent system in space direction.After that,applying the Crank-Nicolson method on the temporal direction gives a linearly-implicit scheme in the fully-discrete version.As expected,the proposed scheme can preserve the energy exactly and more efficient in the sense that only decoupled equations with constant coefficients need to be solved at each time step.Finally,numerical experiments are provided to demonstrate the efficiency and conservation of the scheme.展开更多
In this paper,the Peng-Robinson equation of state with dynamic boundary conditions is discussed,which considers the interactions with solid walls.At first,the model is introduced and the regularization method on the n...In this paper,the Peng-Robinson equation of state with dynamic boundary conditions is discussed,which considers the interactions with solid walls.At first,the model is introduced and the regularization method on the nonlinear term is adopted.Next,The scalar auxiliary variable(SAV)method in temporal and finite element method in spatial are used to handle the Peng-Robinson equation of state.Then,the energy dissipation law of the numerical method is obtained.Also,we acquire the convergence of the discrete SAV finite element method(FEM).Finally,a numerical example is provided to confirm the theoretical result.展开更多
基金Supported by the National Natural Science Foundation of China(Grant Nos.12001210 and 12261103)the Natural Science Foundation of Henan(Grant No.252300420308)the Yunnan Fundamental Research Projects(Grant No.202301AT070117).
文摘An efficient and accurate scalar auxiliary variable(SAV)scheme for numerically solving nonlinear parabolic integro-differential equation(PIDE)is developed in this paper.The original equation is first transformed into an equivalent system,and the k-order backward differentiation formula(BDF k)and central difference formula are used to discretize the temporal and spatial derivatives,respectively.Different from the traditional discrete method that adopts full implicit or full explicit for the nonlinear integral terms,the proposed scheme is based on the SAV idea and can be treated semi-implicitly,taking into account both accuracy and effectiveness.Numerical results are presented to demonstrate the high-order convergence(up to fourth-order)of the developed schemes and it is computationally efficient in long-time computations.
基金supported by the National Natural Science Foundation of China(12126318,12126302).
文摘This paper develops a generalized scalar auxiliary variable(SAV)method for the time-dependent Ginzburg-Landau equations.The backward Euler method is used for discretizing the temporal derivative of the time-dependent Ginzburg-Landau equations.In this method,the system is decoupled and linearized to avoid solving the non-linear equation at each step.The theoretical analysis proves that the generalized SAV method can preserve the maximum bound principle and energy stability,and this is confirmed by the numerical result,and also shows that the numerical algorithm is stable.
文摘A second order accurate(in time)numerical scheme is analyzed for the slope-selection(SS)equation of the epitaxial thin film growth model,with Fourier pseudo-spectral discretization in space.To make the numerical scheme linear while preserving the nonlinear energy stability,we make use of the scalar auxiliary variable(SAV)approach,in which a modified Crank-Nicolson is applied for the surface diffusion part.The energy stability could be derived a modified form,in comparison with the standard Crank-Nicolson approximation to the surface diffusion term.Such an energy stability leads to an H2 bound for the numerical solution.In addition,this H2 bound is not sufficient for the optimal rate convergence analysis,and we establish a uniform-in-time H3 bound for the numerical solution,based on the higher order Sobolev norm estimate,combined with repeated applications of discrete H¨older inequality and nonlinear embeddings in the Fourier pseudo-spectral space.This discrete H3 bound for the numerical solution enables us to derive the optimal rate error estimate for this alternate SAV method.A few numerical experiments are also presented,which confirm the efficiency and accuracy of the proposed scheme.
基金supported by NSFC(Grant No.11871441)supported by NSF(Grant No.DMS-2012669).
文摘In this paper,we consider the Cahn-Hilliard-Hele-Shaw(CHHS)system with the dynamic boundary conditions,in which both the bulk and surface energy parts play important roles.The scalar auxiliary variable approach is introduced for the physical system;the mass conservation and energy dissipation is proved for the CHHS system.Subsequently,a fully discrete SAV finite element scheme is proposed,with the mass conservation and energy dissipation laws established at a theoretical level.In addition,the convergence analysis and error estimate is provided for the proposed SAV numerical scheme.
文摘The second-order backward differential formula(BDF2)and the scalar auxiliary variable(SAV)approach are applied to con‐struct the linearly energy stable numerical scheme with the variable time steps for the epitaxial thin film growth models.Under the stepratio condition 0<τ_(n)/τ_(n-1)<4.864,the modified energy dissipation law is proven at the discrete levels with regardless of time step size.Nu‐merical experiments are presented to demonstrate the accuracy and efficiency of the proposed numerical scheme.
基金Supported by Research Project Supported by Shanxi Scholarship Council of China(2021-029)International Cooperation Base and Platform Project of Shanxi Province(202104041101019)+2 种基金Basic Research Plan of Shanxi Province(202203021211129)Shanxi Province Natural Science Research(202203021212249)Special/Youth Foundation of Taiyuan University of Technology(2022QN101)。
文摘In this paper,we construct two fully decoupled,second-order semi-discrete numerical schemes for the Boussinesq equations based on the scalar auxiliary variable(SAV)approach.By introducing a scalar auxiliary variable,the original Boussinesq system is transformed into an equivalent one.Then we discretize it using the second-order backward di erentiation formula(BDF2)and Crank-Nicolson(CN)to obtain two second-order time-advanced schemes.In both numerical schemes,a pressure-correction method is employed to decouple the velocity and pressure.These two schemes possess the desired property that they can be fully decoupled with satisfying unconditional stability.We rigorously prove both the unconditional stability and unique solvability of the discrete schemes.Furthermore,we provide detailed implementations of the decoupling procedures.Finally,various 2D numerical simulations are performed to verify the accuracy and energy stability of the proposed schemes.
基金Supported by Research Project Supported by Shanxi Scholarship Council of China(2021-029)Shanxi Provincial International Cooperation Base and Platform Project(202104041101019)Shanxi Province Natural Science Foundation(202203021211129)。
文摘In this work,we construct two efficient fully decoupled,linear,unconditionally stable numerical algorithms for the thermally coupled incompressible magnetohydrodynamic equations.Firstly,in order to obtain the desired algorithm,we introduce a scalar auxiliary variable(SAV)to get a new equivalent system.Secondly,by combining the pressure-correction method and the explicit-implicit method,we perform semi-discrete numerical algorithms of first and second order,respectively.Then,we prove that the obtained algorithms follow an unconditionally stable law in energy,and we provide a detailed implementation process,which we only need to solve a series of linear differential equations with constant coefficients at each time step.More importantly,with some powerful analysis,we give the order of convergence of the errors.Finally,to illustrate theoretical results,some numerical experiments are given.
基金Supported by the Research Project Supported of Shanxi Scholarship Council of China(No.2021-029)Shanxi Provincial International Cooperation Base and Platform Project(202104041101019)Shanxi Province Natural Science Research(202203021211129)。
文摘In this paper,we construct a new class of efficient and high-order schemes for the Cahn-Hilliard-Navier-Stokes equations with periodic boundary conditions.These schemes are based on two types of scalar auxiliary variable approaches.By using a new pressure correction method,the accuracy of the pressure has been greatly improved.Furthermore,one only needs to solve a series of fully decoupled linear equations with constant coefficients at each time step.In addition,we prove the unconditional energy stability of the schemes,rigorously.Finally,plenty of numerical simulations are carried out to verify the convergence rates,stability,and effectiveness of the proposed schemes numerically.
文摘In this paper,we explore bound preserving and high-order accurate local discontinuous Galerkin(LDG)schemes to solve a class of chemotaxis models,including the classical Keller-Segel(KS)model and two other density-dependent problems.We use the convex splitting method,the variant energy quadratization method,and the scalar auxiliary variable method coupled with the LDG method to construct first-order temporal accurate schemes based on the gradient flow structure of the models.These semi-implicit schemes are decoupled,energy stable,and can be extended to high accuracy schemes using the semi-implicit spectral deferred correction method.Many bound preserving DG discretizations are only worked on explicit time integration methods and are difficult to get high-order accuracy.To overcome these difficulties,we use the Lagrange multipliers to enforce the implicit or semi-implicit LDG schemes to satisfy the bound constraints at each time step.This bound preserving limiter results in the Karush-Kuhn-Tucker condition,which can be solved by an efficient active set semi-smooth Newton method.Various numerical experiments illustrate the high-order accuracy and the effect of bound preserving.
基金supported by the Natural Science Foundation of China(Grant No.12361077)by the Tianshan Talent Training Program of Xinjiang Uygur Autonomous Region(Grant No.2023TSYCCX0103)by the Natural Science Foundation of Xinjiang Uygur Autonomous Region(Grant No.2023D14014).
文摘In this work, an unconditionally stable, decoupled, variable time step scheme is presentedfor the incompressible Navier-Stokes equations. Based on a scalar auxiliary variablein exponential function, this fully discrete scheme combines the backward Euler schemefor temporal discretization with variable time step and a mixed finite element method forspatial discretization, where the nonlinear term is treated explicitly. Moreover, withoutany restriction on the time step, stability of the proposed scheme is discussed. Besides,error estimate is provided. Finally, some numerical results are presented to illustrate theperformances of the considered numerical scheme.
基金supported by the National Natural Science Foundation of China(Grant Nos.12171442,12231003,12271215,12326378,11871248).
文摘We present a decoupled,linearly implicit numerical scheme with energy stability and mass conservation for solving the coupled Cahn-Hilliard system.The time-discretization is done by leap-frog method with the scalar auxiliary variable(SAV)approach.It only needs to solve three linear equations at each time step,where each unknown variable can be solved independently.It is shown that the semi-discrete scheme has second-order accuracy in the temporal direction.Such convergence results are proved by a rigorous analysis of the boundedness of the numerical solution and the error estimates at different time-level.Numerical examples are presented to further confirm the validity of the methods.
基金supported by the National Natural Science Foundation of China(No.12101568).
文摘In this paper,a linearized energy-stable scalar auxiliary variable(SAV)Galerkin scheme is investigated for a two-dimensional nonlinear wave equation and the unconditional superconvergence error estimates are obtained without any certain time-step restrictions.The key to the analysis is to derive the boundedness of the numerical solution in the H^(1)-norm,which is different from the temporal-spatial error splitting approach used in the previous literature.Meanwhile,numerical results are provided to confirm the theoretical findings.
基金supported by National Natural Science Foundation of China(Grant Nos.11901489 and 11971407)supported by National Science Foundation of USA(Grant No.DMS-1720442)。
文摘In this paper,we construct efficient schemes based on the scalar auxiliary variable block-centered finite difference method for the modified phase field crystal equation,which is a sixth-order nonlinear damped wave equation.The schemes are linear,conserve mass and unconditionally dissipate a pseudo energy.We prove rigorously second-order error estimates in both time and space for the phase field variable in discrete norms.We also present some numerical experiments to verify our theoretical results and demonstrate the robustness and accuracy.
基金The first author would like to thank the support from the UM-Funded PhD Assistantship from University of MacaoThe second author was partially supported by Macao Young Scholar Program(AM201919)+5 种基金excellent youth project of Hunan Education Department(19B543)Hunan National Applied Mathematics Center of Hunan Provincial Science and Technology Department(2020ZYT003)The third author would like to thank financial support from National Natural Science Foundation of China(Grant Nos.11922120,11871489)FDCT of Macao SAR(Grant No.0082/2020/A2)University of Macao(Grant No.MYRG2020-00265-FST)Guangdong-Hong Kong-Macao Joint Laboratory for Data-Driven Fluid Mechanics and Engineering Applications(Grant No.2020B1212030001).
文摘In this paper,based on the imaginary time gradient flow model in the density functional theory,a scalar auxiliary variable(SAV)method is developed for the ground state calculation of a given electronic structure system.To handle the orthonormality constraint on those wave functions,two kinds of penalty terms are introduced in designing the modified energy functional in SAV,i.e.,one for the norm preserving of each wave function,another for the orthogonality between each pair of different wave functions.A numerical method consisting of a designed scheme and a linear finite element method is used for the discretization.Theoretically,the desired unconditional decay of modified energy can be obtained from our method,while computationally,both the original energy and modified energy decay behaviors can be observed successfully from a number of numerical experiments.More importantly,numerical results show that the orthonormality among those wave functions can be automatically preserved,without explicitly preserving orthogonalization operations.This implies the potential of our method in large-scale simulations in density functional theory.
基金supported by National Natural Science Foundation of China (Grant Nos. 11771162,11771128,11871106,11871092 and 11926356)National Safety Administration Fund (Grant No. U1930402)。
文摘In this paper,we present and analyze an energy-conserving and linearly implicit scheme for solving the nonlinear wave equations.Optimal error estimates in time and superconvergent error estimates in space are established without certain time-step restrictions.The key is to estimate directly the solution bounds in the H-norm for both the nonlinear wave equation and the corresponding fully discrete scheme,while the previous investigations rely on the temporal-spatial error splitting approach.Numerical examples are presented to confirm energy-conserving properties,unconditional convergence and optimal error estimates,respectively,of the proposed fully discrete schemes.
基金Yi’s research was partially supported by NSFC Project(No.12071400)China’s National Key R&D Programs(No.2020YFA0713500)+2 种基金Hunan Provincial NSF Project Yi’s research was partially supported by NSFC Project(No.12071400)China’s National Key R&D Programs(No.2020YFA0713500)Hunan Provincial NSF Project。
文摘Abstract.In this paper,we propose,analyze and numerically validate a conservative finite element method for the nonlinear Schrodinger equation.A scalar auxiliary variable(SAV)is introduced to reformulate the nonlinear Schrodinger equation into an equivalent system and to transform the energy into a quadratic form.We use the standard continuous finite element method for the spatial discretization,and the relaxation Runge-Kutta method for the time discretization.Both mass and energy conservation laws are shown for the semi-discrete finite element scheme,and also preserved for the full-discrete scheme with suitable relaxation coefficient in the relaxation Runge-Kutta method.Numerical examples are presented to demonstrate the accuracy of the proposed method,and the conservation of mass and energy in long time simulations.
基金supported by the National Natural Science Foundation of China(Grant Nos.12171245,11971416,11971242)the Natural Science Foundation of Henan Province(No.222300420280)the Program for Scientific and Technological Innovation Talents in Universities of Henan Province(No.22HASTIT018).
文摘The main objective of this paper is to present an efficient structure-preserving scheme,which is based on the idea of the scalar auxiliary variable approach,for solving the twodimensional space-fractional nonlinear Schrodinger equation.First,we reformulate the equation as an canonical Hamiltonian system,and obtain a new equivalent system via introducing a scalar variable.Then,we construct a semi-discrete energy-preserving scheme by using the Fourier pseudo-spectral method to discretize the equivalent system in space direction.After that,applying the Crank-Nicolson method on the temporal direction gives a linearly-implicit scheme in the fully-discrete version.As expected,the proposed scheme can preserve the energy exactly and more efficient in the sense that only decoupled equations with constant coefficients need to be solved at each time step.Finally,numerical experiments are provided to demonstrate the efficiency and conservation of the scheme.
基金the National Natural Science Foundation of China(No.11871441).
文摘In this paper,the Peng-Robinson equation of state with dynamic boundary conditions is discussed,which considers the interactions with solid walls.At first,the model is introduced and the regularization method on the nonlinear term is adopted.Next,The scalar auxiliary variable(SAV)method in temporal and finite element method in spatial are used to handle the Peng-Robinson equation of state.Then,the energy dissipation law of the numerical method is obtained.Also,we acquire the convergence of the discrete SAV finite element method(FEM).Finally,a numerical example is provided to confirm the theoretical result.
