The adaptively compressed exchange(ACE)operator is a low-rank representation of the Fock exchange,avoiding any loss of precision.We present an application of this method in the formalism of linearized augmented plane ...The adaptively compressed exchange(ACE)operator is a low-rank representation of the Fock exchange,avoiding any loss of precision.We present an application of this method in the formalism of linearized augmented plane waves(LAPW)to hybrid functionals with range separation.For this purpose,we extend the functionality of the LAPW-specific Poisson solver employing the pseudocharge method for the short-and long-range interaction kernels.To make these calculations more affordable,we revise the most expensive steps in the pseudocharge method and reduce their computational complexity.As a result,this implementation is a first step towards cubic-scaling hybrid calculations employing LAPW with respect to the number of atoms.We apply our code for assessing the numerical quality of band gaps computed with hybrid functionals in the literature,employing a test set consisting of 26 materials.展开更多
In this paper,the analytical representations of four wave source functions in high-frequency spectrum range are given on the basis of ocean wave theory and dimensional analysis,and the perturbation method is used to s...In this paper,the analytical representations of four wave source functions in high-frequency spectrum range are given on the basis of ocean wave theory and dimensional analysis,and the perturbation method is used to solve the governing equations of ocean wave high-frequency spectrum on the basis of the temporally stationary and locally homogeneous scale relations of microscale wave.The microscale ocean wavenumber spectrum correct to the second order has an explicit structure,its first order part represents the equilibrium between dif-ferent source functions,and its second order part represents the contribution of microscale wave propagation.展开更多
基金supported by the European Union's Horizon 2020 research and innovation program under the grant agreement No.951786(NOMAD CoE)the Latvian Quantum Initiative within European Union Recovery and Resilience Facility project No.2.3.1.1.i.0/1/22/I/CFLA/001.We also acknowledge the EuroHPC Joint Undertaking for awarding access to the EuroHPC supercomputer LUMI,hosted by CSC(Finland)and the LUMI consortium through a EuroHPC Development Access call.
文摘The adaptively compressed exchange(ACE)operator is a low-rank representation of the Fock exchange,avoiding any loss of precision.We present an application of this method in the formalism of linearized augmented plane waves(LAPW)to hybrid functionals with range separation.For this purpose,we extend the functionality of the LAPW-specific Poisson solver employing the pseudocharge method for the short-and long-range interaction kernels.To make these calculations more affordable,we revise the most expensive steps in the pseudocharge method and reduce their computational complexity.As a result,this implementation is a first step towards cubic-scaling hybrid calculations employing LAPW with respect to the number of atoms.We apply our code for assessing the numerical quality of band gaps computed with hybrid functionals in the literature,employing a test set consisting of 26 materials.
文摘In this paper,the analytical representations of four wave source functions in high-frequency spectrum range are given on the basis of ocean wave theory and dimensional analysis,and the perturbation method is used to solve the governing equations of ocean wave high-frequency spectrum on the basis of the temporally stationary and locally homogeneous scale relations of microscale wave.The microscale ocean wavenumber spectrum correct to the second order has an explicit structure,its first order part represents the equilibrium between dif-ferent source functions,and its second order part represents the contribution of microscale wave propagation.
