290 citations · 423 across the 6 of their papers we have counts for
6 papers
Combining Pseudopotential and All Electron Density Functional Theory for the Efficient Calculation of Core Spectra using a Multiresolution Approach
Laura E. Ratcliff, W. Scott Thornton, Álvaro Vázquez Mayagoitia +1
Broadly speaking, the calculation of core spectra such as electron energy loss spectra (EELS) at the level of density functional theory (DFT) usually relies one of two approaches:…
QMCPACK : An open source ab initio Quantum Monte Carlo package for the electronic structure of atoms, molecules, and solids
Jeongnim Kim, Andrew Baczewski, Todd D. Beaudet +45
QMCPACK is an open source quantum Monte Carlo package for ab-initio electronic structure calculations. It supports calculations of metallic and insulating solids, molecules, atoms,…
MADNESS: A Multiresolution, Adaptive Numerical Environment for Scientific Simulation
Robert J. Harrison, Gregory Beylkin, Florian A. Bischoff +22
MADNESS (multiresolution adaptive numerical environment for scientific simulation) is a high-level software environment for solving integral and differential equations in many dime…
Predicting C-H/ interactions with nonlocal density functional theory
Joe Hooper, Valentino R. Cooper, T. Thonhauser +3
We examine the performance of a recently developed nonlocal density functional in predicting a model noncovalent interaction, the weak bond between an aromatic system and an al…
Ab initio study of semiconducting carbon nanotubes adsorbed on the Si(100) surface: diameter- and registration-dependent atomic configurations and electronic properties
Salvador Barraza-Lopez, Peter M. Albrecht, Nichols A. Romero +1
We present a first-principles study of semiconducting carbon nanotubes adsorbed on the unpassivated Si(100) surface. We have found metallicity for the combined system caused by n-d…
Electron-Phonon Interactions in C-derived Molecular Solids
Nichols A. Romero, Jeongnim Kim, Richard M. Martin
We present {\it ab initio} density-functional calculations of molecular solids formed from C-derived closed-shell fullerenes. Solid CH is found to bind weakly and…