117 citations · 1.1k across the 40 of their papers we have counts for
6 papers · 1 filter
Degeneration of kernel regression with Matern kernels into low-order polynomial regression in high dimension
Sergei Manzhos, Manabu Ihara
Kernel methods such as kernel ridge regression and Gaussian process regressions with Matern type kernels have been increasingly used, in particular, to fit potential energy surface…
Data-driven kinetic energy density fitting for orbital-free DFT: linear vs Gaussian process regression
Sergei Manzhos, Pavlo Golub
We study the dependence of kinetic energy densities (KED) on density-dependent variables that have been suggested in previous works on kinetic energy functionals (KEF) for orbital-…
Machine learning optimization of the collocation point set for solving the Kohn-Sham equation
Jonas Ku, Aditya Kamath, Tucker Carrington +1
The rectangular collocation approach makes it possible to solve the Schrödinger equation with basis functions that do not have amplitude in all regions in which wavefunctions have…
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…
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…
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…