117 citations · 1.1k across the 40 of their papers we have counts for
Showing 2018 · physics.comp-phShow all
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physics.comp-ph2018
A Scheme for Ultrasensitive Detection of Molecules by Using Vibrational Spectroscopy in Combination with Signal Processing
Tay Yong Boon, Ian Tay Rongde, Loy Liang Yi +3
We show that combining vibrational spectroscopy with signal processing can result in a scheme for ultrasensitive detection of molecules. We consider the vibrational spectrum as a s…
physics.comp-ph2018
Using rectangular collocation with finite difference derivatives to solve electronic Schrodinger equation
Sergei Manzhos, Tucker Carrington
We show that a rectangular collocation method, equivalent to evaluating all matrix elements with a quadrature-like scheme and using more points than basis functions, is an effectiv…
physics.comp-ph2018★ 69 cited
Kinetic energy densities based on the fourth order gradient expansion: performance in different classes of materials and improvement via machine learning
Pavlo Golub, Sergei Manzhos
We study the performance of fourth-order gradient expansions of the kinetic energy density (KED) in semi-local kinetic energy functionals depending on the density-dependent variabl…