We report a linear-scaling random Green's function(rGF) method for large-scale electronic structure calculation. In this method, the rGF is defined on a set of random states and is efficiently calculated by projec...We report a linear-scaling random Green's function(rGF) method for large-scale electronic structure calculation. In this method, the rGF is defined on a set of random states and is efficiently calculated by projecting onto Krylov subspace. With the rGF method, the Fermi–Dirac operator can be obtained directly, avoiding the polynomial expansion to Fermi–Dirac function. To demonstrate the applicability, we implement the rGF method with the density-functional tight-binding method. It is shown that the Krylov subspace can maintain at small size for materials with different gaps at zero temperature, including H_(2)O and Si clusters. We find with a simple deflation technique that the rGF self-consistent calculation of H_(2)O clusters at T = 0 K can reach an error of~ 1 me V per H_(2)O molecule in total energy, compared to deterministic calculations. The rGF method provides an effective stochastic method for large-scale electronic structure simulation.展开更多
Columnar jointed basalt,with a lot of small-spacing structural planes and poor integrity,is a kind of fractured rock mass.Through comprehensive study of columnar joints shape,roughness of fracture surface and chemical...Columnar jointed basalt,with a lot of small-spacing structural planes and poor integrity,is a kind of fractured rock mass.Through comprehensive study of columnar joints shape,roughness of fracture surface and chemical composition of basalt,it is known that columnar joints of Baihetan dam area were formed as a result of cooling and shrinkage effects of magma.The columnar jointed basalt is mainly formed through chemical reaction of chlorite,kaolinite,epidote and tremolite,and the columnar joints mainly consist of chlorite according to slice identification and chemical analysis.Test results show that the columnar jointed basalt has high uniaxial compressive strength,low friction coefficient,and high cohesion,shear strength and deformation index.Meanwhile,the columnar jointed basalt is closely locked,and joint surfaces are well closed.The permeability of the rock is quite weak,and the P-wave velocity in the rock could get up to 5000 m/s.All these show good rock properties.The columnar joints develop regularly,different from the general fractured rock masses.In summary,the columnar jointed basalt can be used directly as a foundation of dam.展开更多
基金financial support from the National Natural Science Foundation of China (Grant No. 12227901)the financial support from the National Natural Science Foundation of China (Grant Nos. 11974263 and 12174291)。
文摘We report a linear-scaling random Green's function(rGF) method for large-scale electronic structure calculation. In this method, the rGF is defined on a set of random states and is efficiently calculated by projecting onto Krylov subspace. With the rGF method, the Fermi–Dirac operator can be obtained directly, avoiding the polynomial expansion to Fermi–Dirac function. To demonstrate the applicability, we implement the rGF method with the density-functional tight-binding method. It is shown that the Krylov subspace can maintain at small size for materials with different gaps at zero temperature, including H_(2)O and Si clusters. We find with a simple deflation technique that the rGF self-consistent calculation of H_(2)O clusters at T = 0 K can reach an error of~ 1 me V per H_(2)O molecule in total energy, compared to deterministic calculations. The rGF method provides an effective stochastic method for large-scale electronic structure simulation.
基金Supported by the National Natural Science Foundation of China(41172254)the Opening Fund of State Key Laboratory of Geohazard Prevention and Geoenvironment Protection,Chengdu University of Technology(SKLGP2010K020)
文摘Columnar jointed basalt,with a lot of small-spacing structural planes and poor integrity,is a kind of fractured rock mass.Through comprehensive study of columnar joints shape,roughness of fracture surface and chemical composition of basalt,it is known that columnar joints of Baihetan dam area were formed as a result of cooling and shrinkage effects of magma.The columnar jointed basalt is mainly formed through chemical reaction of chlorite,kaolinite,epidote and tremolite,and the columnar joints mainly consist of chlorite according to slice identification and chemical analysis.Test results show that the columnar jointed basalt has high uniaxial compressive strength,low friction coefficient,and high cohesion,shear strength and deformation index.Meanwhile,the columnar jointed basalt is closely locked,and joint surfaces are well closed.The permeability of the rock is quite weak,and the P-wave velocity in the rock could get up to 5000 m/s.All these show good rock properties.The columnar joints develop regularly,different from the general fractured rock masses.In summary,the columnar jointed basalt can be used directly as a foundation of dam.
