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Efficient real space formalism for hybrid density functionals
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DOI：10.1063/5.0225396.png)
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摘要
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We present an efficient real space formalism for hybrid exchange-correlation functionals in generalized Kohn-Sham density functional theory (DFT). In particular, we develop an efficient representation for any function of the real space finite-difference Laplacian matrix by leveraging its Kronecker product structure, thereby enabling the time to solution of associated linear systems to be highly competitive with the fast Fourier transform scheme while not imposing any restrictions on the boundary conditions. We implement this formalism for both the unscreened and range-separated variants of hybrid functionals. We verify its accuracy and efficiency through comparisons with established planewave codes for isolated as well as bulk systems. In particular, we demonstrate up to an order-of-magnitude speedup in time to solution for the real space method. We also apply the framework to study the structure of liquid water using ab initio molecular dynamics, where we find good agreement with the literature. Overall, the current formalism provides an avenue for efficient real-space DFT calculations with hybrid density functionals.
Keyword:
ELECTRONIC-STRUCTURE CALCULATIONS
FINITE-DIFFERENCE FORMULATION
TOTAL-ENERGY CALCULATIONS
EXACT-EXCHANGE
MOLECULAR-DYNAMICS
HARTREE-FOCK
LIQUID WATER
PARALLEL IMPLEMENTATION
SIMULATION PACKAGE
SPARC ACCURATE
期刊
IF:
3.1
论文数:
7.2W
被引数:
23.2W
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