1.4k citations · 14.6k across the 123 of their papers we have counts for
8 papers · 1 filter
Conditional probability density functional theory
Ryan Pederson, Jielun Chen, Steven R. White +1
We present conditional probability (CP) density functional theory (DFT) as a formally exact theory. In essence, CP-DFT determines the ground-state energy of a system by finding the…
Hybrid gausslet/Gaussian basis sets
Yiheng Qiu, Steven R. White
We introduce hybrid gausslet/Gaussian basis sets, where a standard Gaussian basis is added to a gausslet basis in order to increase accuracy near the nuclei while keeping the spaci…
Bypassing the energy functional in density functional theory: Direct calculation of electronic energies from conditional probability densities
Ryan J. McCarty, Dennis Perchak, Ryan Pederson +4
Density functional calculations can fail for want of an accurate exchange-correlation approximation. The energy can instead be extracted from a sequence of density functional calcu…
Multi-sliced Gausslet Basis Sets for Electronic Structure
Steven R. White, E. Miles Stoudenmire
We introduce highly local basis sets for electronic structure which are very efficient for correlation calculations near the complete basis set limit. Our approach is based on gaus…
Hybrid grid/basis set discretizations of the Schrödinger equation
Steven R. White
We present a new kind of basis function for discretizing the Schrödinger equation in electronic structure calculations, called a gausslet, which has wavelet-like features but is co…
Chemical accuracy from small, system-adapted basis functions
Thomas E. Baker, Kieron Burke, Steven R. White
We propose a general method for constructing system-dependent basis functions for correlated quantum chemical calculations. Our construction combines features from several traditio…