Colloquium: Nonthermal pathways to ultrafast control in quantum materials

A De La Torre, DM Kennes, M Claassen, S Gerber… - Reviews of Modern …, 2021 - APS
Recent progress in utilizing ultrafast light-matter interaction to control the macroscopic
properties of quantum materials is reviewed. Particular emphasis is placed on photoinduced …

Mixed quantum mechanical/molecular mechanical molecular dynamics simulations of biological systems in ground and electronically excited states

E Brunk, U Rothlisberger - Chemical reviews, 2015 - ACS Publications
The quantum nature of electrons and nuclei is manifested in countless biological events
including the rearrangements of electrons in biochemical reactions, electron and proton …

[HTML][HTML] Octopus, a computational framework for exploring light-driven phenomena and quantum dynamics in extended and finite systems

N Tancogne-Dejean, MJT Oliveira… - The Journal of …, 2020 - pubs.aip.org
Over the last few years, extraordinary advances in experimental and theoretical tools have
allowed us to monitor and control matter at short time and atomic scales with a high degree …

Real-space grids and the Octopus code as tools for the development of new simulation approaches for electronic systems

X Andrade, D Strubbe, U De Giovannini… - Physical Chemistry …, 2015 - pubs.rsc.org
Real-space grids are a powerful alternative for the simulation of electronic systems. One of
the main advantages of the approach is the flexibility and simplicity of working directly in real …

[HTML][HTML] Perspective: Fundamental aspects of time-dependent density functional theory

NT Maitra - The Journal of Chemical Physics, 2016 - pubs.aip.org
In the thirty-two years since the birth of the foundational theorems, time-dependent density
functional theory has had a tremendous impact on calculations of electronic spectra and …

Real-time time-dependent electronic structure theory

X Li, N Govind, C Isborn, AE DePrince III… - Chemical …, 2020 - ACS Publications
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 …

Real‐time time‐dependent electronic structure theory

JJ Goings, PJ Lestrange, X Li - Wiley Interdisciplinary Reviews …, 2018 - Wiley Online Library
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 …

Local Berry curvature signatures in dichroic angle-resolved photoelectron spectroscopy from two-dimensional materials

M Schüler, U De Giovannini, H Hübener, A Rubio… - Science …, 2020 - science.org
Topologically nontrivial two-dimensional materials hold great promise for next-generation
optoelectronic applications. However, measuring the Hall or spin-Hall response is often a …

Floquet analysis of excitations in materials

UD Giovannini, H Hübener - Journal of Physics: Materials, 2020 - iopscience.iop.org
Controlled excitation of materials can transiently induce changed or novel properties with
many fundamental and technological implications. Especially, the concept of Floquet …

Electron dynamics with real‐time time‐dependent density functional theory

MR Provorse, CM Isborn - International Journal of Quantum …, 2016 - Wiley Online Library
Real‐time time‐dependent functional theory (RT‐TDDFT) directly propagates the electron
density in the time domain by integrating the time‐dependent Kohn–Sham equations. This is …