title: Supersampling method for efficient grid-based electronic structure calculations.
abstract: The egg-box effect, the spurious variation of energy and force due to the discretization of continuous space, is an inherent vexing problem in grid-based electronic structure calculations. Its effective suppression allowing for large grid spacing is thus crucial for accurate and efficient computations. We here report that the supersampling method drastically alleviates it by eliminating the rapidly varying part of a target function along both radial and angular directions. In particular, the use of the sinc filtering function performs best because as an ideal low pass filter it clearly cuts out the high frequency region beyond allowed by a given grid spacing.
authors.affiliation: Department of Chemistry, KAIST, 291 Daehak-ro, Yuseong-gu, Daejeon 34141, South Korea.
authors.forename: Seongok
authors.initials: S
authors.lastname: Ryu
authors.affiliation: Department of Chemistry, KAIST, 291 Daehak-ro, Yuseong-gu, Daejeon 34141, South Korea.
authors.forename: Sunghwan
authors.initials: S
authors.lastname: Choi
authors.affiliation: Department of Chemistry, KAIST, 291 Daehak-ro, Yuseong-gu, Daejeon 34141, South Korea.
authors.forename: Kwangwoo
authors.initials: K
authors.lastname: Hong
authors.affiliation: Department of Chemistry, KAIST, 291 Daehak-ro, Yuseong-gu, Daejeon 34141, South Korea.
authors.forename: Woo Youn
authors.initials: WY
authors.lastname: Kim