Real‐time time‐dependent density functional theory using density fitting and the continuous fast multipole method

Revised M11 Exchange-Correlation Functional for Electronic Excitation Energies and Ground-State Properties

(2019) Pragya Verma et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Self-consistent predictor/corrector algorithms for stable and efficient integration of the time-dependent Kohn-Sham equation

(2018) Ying Zhu et al.   JOURNAL OF CHEMICAL PHYSICS

Fast Real-Time Time-Dependent Density Functional Theory Calculations with the Parallel Transport Gauge

(2018) Weile Jia et al.   Journal of Chemical Theory and Computation

Simulating Electron Dynamics in Polarizable Environments

(2017) Xiaojing Wu et al.   Journal of Chemical Theory and Computation

Coupling Real-Time Time-Dependent Density Functional Theory with Polarizable Force Field

(2017) Greta Donati et al.   Journal of Physical Chemistry Letters

Real-time time-dependent electronic structure theory

(2017) Joshua J. Goings et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

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

(2016) Makenzie R. Provorse et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Perspective: Fundamental aspects of time-dependent density functional theory

(2016) Neepa T. Maitra   JOURNAL OF CHEMICAL PHYSICS

Accelerating Real-Time Time-Dependent Density Functional Theory with a Nonrecursive Chebyshev Expansion of the Quantum Propagator

(2016) David Williams-Young et al.   Journal of Chemical Theory and Computation

Linear scaling density matrix real time TDDFT: Propagator unitarity and matrix truncation

(2015) Conn O’Rourke et al.   JOURNAL OF CHEMICAL PHYSICS

Nonadiabatic Dynamics for Electrons at Second-Order: Real-Time TDDFT and OSCF2

(2015) Triet S. Nguyen et al.   Journal of Chemical Theory and Computation

Comparison of Real-Time and Linear-Response Time-Dependent Density Functional Theories for Molecular Chromophores Ranging from Sparse to High Densities of States

(2015) Samat Tussupbayev et al.   Journal of Chemical Theory and Computation

Density Functional Theory for Molecular and Periodic Systems Using Density Fitting and Continuous Fast Multipole Methods

(2015) Roman Łazarski et al.   Journal of Chemical Theory and Computation

Peak-Shifting in Real-Time Time-Dependent Density Functional Theory

(2015) Makenzie R. Provorse et al.   Journal of Chemical Theory and Computation

Excited State Absorption from Real-Time Time-Dependent Density Functional Theory

(2015) Sean A. Fischer et al.   Journal of Chemical Theory and Computation

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

(2015) Xavier Andrade et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Electron dynamics in complex environments with real-time time dependent density functional theory in a QM-MM framework

(2014) Uriel N. Morzan et al.   JOURNAL OF CHEMICAL PHYSICS

An efficient method for calculating dynamical hyperpolarizabilities using real-time time-dependent density functional theory

(2013) Feizhi Ding et al.   JOURNAL OF CHEMICAL PHYSICS

Modeling charge recombination in dye-sensitized solar cells using first-principles electron dynamics: effects of structural modification

(2013) Wei Ma et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Plane-wave pseudopotential implementation of explicit integrators for time-dependent Kohn-Sham equations in large-scale simulations

(2012) André Schleife et al.   JOURNAL OF CHEMICAL PHYSICS

Toward a High Performance Tile Divide and Conquer Algorithm for the Dense Symmetric Eigenvalue Problem

(2012) Azzam Haidar et al.   SIAM JOURNAL ON SCIENTIFIC COMPUTING

Efficient first-principles electronic dynamics

(2011) Wenkel Liang et al.   JOURNAL OF CHEMICAL PHYSICS

Excited-State Studies of Polyacenes: A Comparative Picture Using EOMCCSD, CR-EOMCCSD(T), Range-Separated (LR/RT)-TDDFT, TD-PM3, and TD-ZINDO

(2011) K. Lopata et al.   Journal of Chemical Theory and Computation

Modeling Fast Electron Dynamics with Real-Time Time-Dependent Density Functional Theory: Application to Small Molecules and Chromophores

(2011) Kenneth Lopata et al.   Journal of Chemical Theory and Computation

Liouville–von Neumann molecular dynamics

(2009) Jacek Jakowski et al.   JOURNAL OF CHEMICAL PHYSICS

Prevalence of the adiabatic exchange-correlation potential approximation in time-dependent density functional theory

(2009) Roi Baer   JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

Modeling the doubly excited state with time-dependent Hartree–Fock and density functional theories

(2008) Christine M. Isborn et al.   JOURNAL OF CHEMICAL PHYSICS

The Magnus expansion and some of its applications

(2008) S. Blanes et al.   PHYSICS REPORTS-REVIEW SECTION OF PHYSICS LETTERS