In real space density functional theory calculations,the effective potential depends on the electron density,requiring self-consistent iterations,and numerous integrals at each step,making the process time-consuming.I...In real space density functional theory calculations,the effective potential depends on the electron density,requiring self-consistent iterations,and numerous integrals at each step,making the process time-consuming.In our research,we propose an optimization method to expedite density functional theory(DFT)calculations for systems with large aspect ratios,such as metallic nanorods,nanowires,or scanning tunneling microscope tips.This method focuses on employing basis set to expand the electron density,Coulomb potential,and exchange-correlation potential.By precomputing integrals and caching redundant results,this expansion streamlines the integration process,significantly accelerating DFT computations.As a case study,we have applied this optimization to metallic nanorod systems of various radii and lengths,obtaining corresponding ground-state electron densities and potentials.展开更多
Two new results on the nonexistence of generalized bent functions are presented by using properties of the decomposition law of primes in cyclotomic fields and properties of solutions of some Diophantine equations, an...Two new results on the nonexistence of generalized bent functions are presented by using properties of the decomposition law of primes in cyclotomic fields and properties of solutions of some Diophantine equations, and examples satisfying our results are given.展开更多
A new result on the nonexistence of generalized bent functions is presented by using properties of the decomposition law of primes in cyclotomic fields and properties of solutions of some Diophantine equations. At the...A new result on the nonexistence of generalized bent functions is presented by using properties of the decomposition law of primes in cyclotomic fields and properties of solutions of some Diophantine equations. At the same time,a method is given which can be used to simplify the known results. Then we give the bounds and the meaning in algebraic number theory of the parameters in our results.展开更多
The Liouville's integrability of the second order autonomous system is studied. It isproved that a second order polynomial system is Liouville integrable if and only if thereis an integral factor μ(x, y), such th...The Liouville's integrability of the second order autonomous system is studied. It isproved that a second order polynomial system is Liouville integrable if and only if thereis an integral factor μ(x, y), such that or a rational function in x and y.展开更多
基金supported by the National Key Research and Development Program of China(Grant No.2020YFA0211303)the National Natural Science Foundation of China(Grant No.91850207)the numerical calculations in this paper have been done on the supercomputing system in the Supercomputing Center of Wuhan University.
文摘In real space density functional theory calculations,the effective potential depends on the electron density,requiring self-consistent iterations,and numerous integrals at each step,making the process time-consuming.In our research,we propose an optimization method to expedite density functional theory(DFT)calculations for systems with large aspect ratios,such as metallic nanorods,nanowires,or scanning tunneling microscope tips.This method focuses on employing basis set to expand the electron density,Coulomb potential,and exchange-correlation potential.By precomputing integrals and caching redundant results,this expansion streamlines the integration process,significantly accelerating DFT computations.As a case study,we have applied this optimization to metallic nanorod systems of various radii and lengths,obtaining corresponding ground-state electron densities and potentials.
基金Supported by National Natural Science Foundation of China （Grant Nos. 10771100, 10971250）
文摘Two new results on the nonexistence of generalized bent functions are presented by using properties of the decomposition law of primes in cyclotomic fields and properties of solutions of some Diophantine equations, and examples satisfying our results are given.
基金supported by National Natural Science Foundation of China (Grant Nos.10771100,10971250)
文摘A new result on the nonexistence of generalized bent functions is presented by using properties of the decomposition law of primes in cyclotomic fields and properties of solutions of some Diophantine equations. At the same time,a method is given which can be used to simplify the known results. Then we give the bounds and the meaning in algebraic number theory of the parameters in our results.
基金Project financed by the National Natural Science Foundation of China.
文摘The Liouville's integrability of the second order autonomous system is studied. It isproved that a second order polynomial system is Liouville integrable if and only if thereis an integral factor μ(x, y), such that or a rational function in x and y.
