CF Craig, WR Duncan, OV Prezhdo - Physical review letters, 2005 - APS
The mean-field treatment of electron-nuclear interaction results in many qualitative
breakdowns in the time-dependent Kohn-Sham (TDKS) density functional theory. Examples …
breakdowns in the time-dependent Kohn-Sham (TDKS) density functional theory. Examples …
octopus: a tool for the application of time‐dependent density functional theory
We report on the background, current status, and current lines of development of the octopus
project. This program materializes the main equations of density‐functional theory in the …
project. This program materializes the main equations of density‐functional theory in the …
Spectroscopy in complex environments from QM–MM simulations
The applications of multiscale quantum–classical (QM–MM) approaches have shown an
extraordinary expansion and diversification in the last couple of decades. A great proportion …
extraordinary expansion and diversification in the last couple of decades. A great proportion …
Real‐time time‐dependent electronic structure theory
Real‐time time‐dependent electronic structure theory is one of the most promising methods
for investigating time‐dependent molecular responses and electronic dynamics. Since its …
for investigating time‐dependent molecular responses and electronic dynamics. Since its …
QM/MM methods for biological systems
HM Senn, W Thiel - Atomistic approaches in modern biology: from …, 2007 - Springer
Thirty years after the seminal contribution by Warshel and Levitt, we review the state of the
art of combined quantum-mechanics/molecular-mechanics (QM/MM) methods, with a focus …
art of combined quantum-mechanics/molecular-mechanics (QM/MM) methods, with a focus …