14 citations · 34 across the 11 of their papers we have counts for
5 papers · 1 filter
Efficient and Scalable Wave Function Compression Using Corner Hierarchical Matrices
Kenneth O. Berard, Hongji Gao, Alexander Teplukhin +2
The exponential scaling of complete active space (CAS) and full configuration interaction (CI) calculations limits the ability of quantum chemists to simulate the electronic struct…
Simulating Passage through a Cascade of Conical Intersections with Collapse-to-a-Block Molecular Dynamics
Fangchun Liang, Benjamin G. Levine
The Ehrenfest with collapse-to-a-block (TAB) molecular dynamics approach was recently introduced to allow accurate simulation of nonadiabatic dynamics on many electronic states. Pr…
Simulating Ultrafast Transient Absorption Spectra from First Principles using a Time-Dependent Configuration Interaction Probe
Arshad Mehmood, Myles C. Silfies, Andrew S. Durden +2
Transient absorption spectroscopy (TAS) is among the most common ultrafast photochemical experiments, but its interpretation remains challenging. In this work, we present an effici…
IR Spectroscopy of Carboxylate-Passivated Semiconducting Nanocrystals: Simulation and Experiment
Jakub K. Sowa, Danielle M. Cadena, Arshad Mehmood +3
Surfaces of colloidal nanocrystals are frequently passivated with carboxylate ligands which exert significant effects on their optoelectronic properties and chemical stability. Exp…
Prediction challenge: First principles simulation of the ultrafast electron diffraction spectrum of cyclobutanone
Jiří Suchan, Fangchun Liang, Andrew S. Durden +1
Computer simulation has long been an essential partner of ultrafast experiments, allowing the assignment of microscopic mechanistic detail to low-dimensional spectroscopic data. Ho…