Nonadiabatic mixed quantum–classical (NA-MQC) dynamics methods form a class of
computational theoretical approaches in quantum chemistry tailored to investigate the time …

We present the science and technology roadmap for graphene, related two-dimensional
crystals, and hybrid systems, targeting an evolution in technology, that might lead to impacts …

This work introduces the PYXAID program, developed for non-adiabatic molecular dynamics
simulations in condensed matter systems. By applying the classical path approximation to …

Matter at extreme temperatures and pressures—commonly known as warm dense matter
(WDM)—is ubiquitous throughout our Universe and occurs in astrophysical objects such as …

In our previous work [J. Chem. Theory Comput. 2013, 9, 4959], we introduced the PYXAID
program, developed for the purpose of performing nonadiabatic molecular dynamics …

Real-time electronic structure methods provide an unprecedented view of electron dynamics
and ultrafast spectroscopy on the atto-and femtosecond time scale with vast potential to yield …

In this work, we give a comprehensive derivation of an exact and numerically feasible
method to perform ab initio calculations of quantum particles interacting with a quantized …

Abstract SALMON (Scalable Ab-initio Light–Mattersimulator for Optics and Nanoscience,
http://salmon-tddft. jp) is a software package for the simulation of electron dynamics and …

Charge transfer plays a crucial role in many processes of interest in physics, chemistry, and
bio-chemistry. In many applications the size of the systems involved calls for time-dependent …

We show that deep neural networks can be integrated into, or fully replace, the Kohn-Sham
density functional theory (DFT) scheme for multielectron systems in simple harmonic …