With an error compensation term in the fractal Rayleigh quotient of PDE eigen-problems,we propose a new scheme by perturbing the mass matrix Mhto Mh=Mh+Ch2mKh,where Khis the corresponding stif matrix of a 2m 1 degree ...With an error compensation term in the fractal Rayleigh quotient of PDE eigen-problems,we propose a new scheme by perturbing the mass matrix Mhto Mh=Mh+Ch2mKh,where Khis the corresponding stif matrix of a 2m 1 degree conforming finite element with mesh size h for a 2m-order self-adjoint PDE,and the constant C exists in the priority error estimationλh jλj^Ch2mλ2j.In particular,for Laplace eigenproblems over regular domains in uniform mesh,e.g.,cube,equilateral triangle and regular hexagon,etc.,we find the constant C=I h 1Mh2 hKh and show that in this case the computation accuracy can raise two orders,i.e.,fromλh jλj=O(h2)to O(h4).Some numerical tests in 2-D and 3-D are given to verify the above arguments.展开更多
The discovery of neutrino oscillation indicates that neutrinos have masses and each flavor state is actually a superposition of three mass states with masses m1,m2,and m3.However,the neutrino oscillation experiments a...The discovery of neutrino oscillation indicates that neutrinos have masses and each flavor state is actually a superposition of three mass states with masses m1,m2,and m3.However,the neutrino oscillation experiments are not able to measure the absolute masses of neutrinos,but can only measure the squared mass differences between the neutrino mass eigenstates—The solar and reactor experiments gave展开更多
The complete band representations(BRs)have been constructed in the work of topological quantum chemistry.Each BR is expressed by either a localized orbital at a Wyckoff site in real space,or by a set of irreducible re...The complete band representations(BRs)have been constructed in the work of topological quantum chemistry.Each BR is expressed by either a localized orbital at a Wyckoff site in real space,or by a set of irreducible representations in momentum space.In this work,we define unconventional materials with a common feature of the mismatch between average electronic centers and atomic positions.They can be effectively diagnosed as whose occupied bands can be expressed as a sum of elementary BRs(eBRs),but not a sum of atomic-orbital-induced BRs(aBRs).The existence of an essential BR at an empty site is described by nonzero real-space invariants(RSIs).The"valence"states can be derived by the aBR decomposition,and unconventional materials are supposed to have an uncompensated total"valence"state.The high-throughput screening for unconventional materials has been performed through the first-principles calculations.We have discovered 423 unconventional compounds,including thermoelectronic materials,higher-order topological insulators,electrides,hydrogen storage materials,hydrogen evolution reaction electrocatalysts,electrodes,and superconductors.The diversity of these interesting properties and applications would be widely studied in the future.展开更多
Bound and resonance states of helium atom have been investigated inside a quantum dot by using explicitly correlated Hylleraas type basis set within the framework of stabilization method.To be specific,precise energy ...Bound and resonance states of helium atom have been investigated inside a quantum dot by using explicitly correlated Hylleraas type basis set within the framework of stabilization method.To be specific,precise energy eigenvalues of bound 1sns(~1S^e)(n=1-6)states and the resonance parameters i.e.positions and widths of^lS^e states due to 2sns(n=2-5)and 2pnp(n=2-5)configurations of confined helium below N=2 ionization threshold of He^+have been estimated.The two-parameter(Depth and Width)finite oscillator potential is used to represent the confining potential due to the quantum dot.It has been explicitly demonstrated that the electronic structural properties become sensitive functions of the dot size.It is observed from the calculations of ionization potential that the stability of an impurity ion within a quantum dot may be manipulated by varying the confinement parameters.A possibility of controlling the autoionization lifetime of doubly excited states of two-electron ions by tuning the width of the quantum cavity is also discussed here.展开更多
基金supported by National Natural Science Foundation of China (Grant Nos.60970089,61170075 and 91230109)
文摘With an error compensation term in the fractal Rayleigh quotient of PDE eigen-problems,we propose a new scheme by perturbing the mass matrix Mhto Mh=Mh+Ch2mKh,where Khis the corresponding stif matrix of a 2m 1 degree conforming finite element with mesh size h for a 2m-order self-adjoint PDE,and the constant C exists in the priority error estimationλh jλj^Ch2mλ2j.In particular,for Laplace eigenproblems over regular domains in uniform mesh,e.g.,cube,equilateral triangle and regular hexagon,etc.,we find the constant C=I h 1Mh2 hKh and show that in this case the computation accuracy can raise two orders,i.e.,fromλh jλj=O(h2)to O(h4).Some numerical tests in 2-D and 3-D are given to verify the above arguments.
基金supported by the National Natural Science Foundation of China (Grant Nos. 11522540, and 11690021)the Top-Notch Young Talents Program of China, and the Provincial Department of Education of Liaoning (Grant No. L2012087)
文摘The discovery of neutrino oscillation indicates that neutrinos have masses and each flavor state is actually a superposition of three mass states with masses m1,m2,and m3.However,the neutrino oscillation experiments are not able to measure the absolute masses of neutrinos,but can only measure the squared mass differences between the neutrino mass eigenstates—The solar and reactor experiments gave
基金supported by the National Natural Science Foundation of China(11974395 and 12188101)the Strategic Priority Research Program of the Chinese Academy of Sciences(XDB33000000)+6 种基金the Center for Materials Genomesupport from the Ministry of Science and Technology of China under Grant Nos.2016YFA0300600 and 2018YFA0305700the Chinese Academy of Sciences under Grant No.XDB28000000the Science Challenge Project(TZ2016004)the K.C.Wong Education Foundation(GJTD-2018-01)Beijing Municipal Science&Technology Commission(Z181100004218001)Beijing Natural Science Foundation(Z180008)。
文摘The complete band representations(BRs)have been constructed in the work of topological quantum chemistry.Each BR is expressed by either a localized orbital at a Wyckoff site in real space,or by a set of irreducible representations in momentum space.In this work,we define unconventional materials with a common feature of the mismatch between average electronic centers and atomic positions.They can be effectively diagnosed as whose occupied bands can be expressed as a sum of elementary BRs(eBRs),but not a sum of atomic-orbital-induced BRs(aBRs).The existence of an essential BR at an empty site is described by nonzero real-space invariants(RSIs).The"valence"states can be derived by the aBR decomposition,and unconventional materials are supposed to have an uncompensated total"valence"state.The high-throughput screening for unconventional materials has been performed through the first-principles calculations.We have discovered 423 unconventional compounds,including thermoelectronic materials,higher-order topological insulators,electrides,hydrogen storage materials,hydrogen evolution reaction electrocatalysts,electrodes,and superconductors.The diversity of these interesting properties and applications would be widely studied in the future.
基金Financial Support under Grant No.37(3)/14/27/2014-BRNS from the Department of Atomic Energy,BRNS,Government of IndiaFinancial Support under Grant No.PSW-160/14-15(ERO)from University Grants Commission,Government of India
文摘Bound and resonance states of helium atom have been investigated inside a quantum dot by using explicitly correlated Hylleraas type basis set within the framework of stabilization method.To be specific,precise energy eigenvalues of bound 1sns(~1S^e)(n=1-6)states and the resonance parameters i.e.positions and widths of^lS^e states due to 2sns(n=2-5)and 2pnp(n=2-5)configurations of confined helium below N=2 ionization threshold of He^+have been estimated.The two-parameter(Depth and Width)finite oscillator potential is used to represent the confining potential due to the quantum dot.It has been explicitly demonstrated that the electronic structural properties become sensitive functions of the dot size.It is observed from the calculations of ionization potential that the stability of an impurity ion within a quantum dot may be manipulated by varying the confinement parameters.A possibility of controlling the autoionization lifetime of doubly excited states of two-electron ions by tuning the width of the quantum cavity is also discussed here.