Zobrazeno 1 - 10
of 125
pro vyhledávání: '"Gregory Beylkin"'
Publikováno v:
Journal of Chemical Theory and Computation. 18:7306-7320
In this article we present an algorithm to efficiently evaluate the exchange matrix in periodic systems when Gaussian basis set with pseudopotentials are used. The usual algorithm for evaluating exchange matrix scales cubically with the system size b
Autor:
Gregory Beylkin
Publikováno v:
Wavelets ISBN: 9781003210450
Wavelets
Wavelets
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::7147adcd10bd38afef24f78da2fa84e4
https://doi.org/10.1201/9781003210450-15
https://doi.org/10.1201/9781003210450-15
Publikováno v:
Journal of Computational Physics. 383:94-124
We consider fast deterministic algorithms to identify the “best” linearly independent terms in multivariate mixtures and use them to compute, up to a user-selected accuracy, an equivalent representation with fewer terms. Importantly, the multivar
Publikováno v:
Applied and Computational Harmonic Analysis. 46:400-416
We introduce a new functional representation of probability density functions (PDFs) of non-negative random variables via a product of a monomial factor and linear combinations of decaying exponentials with complex exponents. This approximate represe
Autor:
Sandeep Sharma, Gregory Beylkin
We present a new fast algorithm for computing the Boys function using a nonlinear approximation of the integrand via exponentials. The resulting algorithms evaluate the Boys function with real and complex valued arguments and are competitive with pre
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3f96a2afcd3e280673f9bd75ee63f253
Autor:
Gregory Beylkin, Sandeep Sharma
By using Poisson's summation formula, we calculate periodic integrals over Gaussian basis functions by partitioning the lattice summations between the real and reciprocal space, where both sums converge exponentially fast with a large exponent. We de
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::23e6c4285bb06a216720792d91ca4007
http://arxiv.org/abs/2010.05400
http://arxiv.org/abs/2010.05400
Publikováno v:
The Journal of chemical physics. 151(23)
We report the first fully numerical approach for relativistic quantum chemical calculations applicable to molecules. The approach uses an adaptive basis of multiwavelet functions to solve the full four-component Dirac-Coulomb equation to a user-speci
Autor:
Bryan Sundahl, Robert W. Harrison, Joel Anderson, Hideo Sekino, George I. Fann, Irina Sagert, Stig Rune Jensen, Gregory Beylkin
Publikováno v:
Journal of Computational Physics: X, Vol 4, Iss, Pp-(2019)
We construct high-order derivative operators for smooth functions represented via discontinuous multiwavelet bases. The need for such operators arises in order to avoid artifacts when computing functionals involving high-order derivatives of solution
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d356fd94145ed27b2571bdbeddb76e8f
https://hdl.handle.net/10037/17033
https://hdl.handle.net/10037/17033
We present a new adaptive method for electronic structure calculations based on novel fast algorithms for reduction of multivariate mixtures. In our calculations, spatial orbitals are maintained as Gaussian mixtures whose terms are selected in the pr
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::bf74a9ddca89ab90ceab8f93ca1ef3de
http://arxiv.org/abs/1812.09284
http://arxiv.org/abs/1812.09284
Autor:
Lucas Monzón, Gregory Beylkin
Publikováno v:
Discrete and Continuous Dynamical Systems. 36:4077-4100
We introduce a new method for functional representation of oscillatory integrals within any user-supplied accuracy. Our approach is based on robust methods for nonlinear approximation of functions via exponentials. The complexity of evaluation of the