Momentum-resolved TDDFT algorithm in atomic basis for real time tracking of electronic excitation

Modeling L2,3-Edge X-ray Absorption Spectroscopy with Real-Time Exact Two-Component Relativistic Time-Dependent Density Functional Theory

(2018) Joseph M. Kasper et al.   Journal of Chemical Theory and Computation

Anisotropic Polarizability-Induced Plasmon Transfer

(2018) Greta Donati et al.   Journal of Physical Chemistry C

Colloquium : Strong-field phenomena in periodic systems

(2018) Stanislav Yu. Kruchinin et al.   REVIEWS OF MODERN PHYSICS

Molecular Vibration Induced Plasmon Decay

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

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

Interlayer-State-Coupling Dependent Ultrafast Charge Transfer in MoS2 /WS2 Bilayers

(2017) Jin Zhang et al.   Advanced Science

Quantum Mode Selectivity of Plasmon-Induced Water Splitting on Gold Nanoparticles

(2016) Lei Yan et al.   ACS Nano

Real time propagation of the exact two component time-dependent density functional theory

(2016) Joshua J. Goings et al.   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

Accelerated Broadband Spectra Using Transition Dipole Decomposition and Padé Approximants

(2016) Adam Bruner et al.   Journal of Chemical Theory and Computation

“Watching” Polaron Pair Formation from First-Principles Electron–Nuclear Dynamics

(2016) Greta Donati et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Ultrafast Nonadiabatic Dynamics of Singlet Fission: Quantum Dynamics with the Multilayer Multiconfigurational Time-Dependent Hartree (ML-MCTDH) Method

(2016) Jie Zheng et al.   Journal of Physical Chemistry C

Optimal control of laser-induced spin–orbit mediated ultrafast demagnetization

(2016) P Elliott et al.   NEW JOURNAL OF PHYSICS

The physics of x-ray free-electron lasers

(2016) C. Pellegrini et al.   REVIEWS OF MODERN PHYSICS

High-order harmonic generation during propagation of femtosecond pulses through the laser-produced plasmas of semiconductors

(2015) R. A. Ganeev et al.   JOURNAL OF APPLIED PHYSICS

Nonlinear response of metal nanoparticles: Double plasmon excitation and electron transfer

(2015) Shiwu Gao   JOURNAL OF CHEMICAL PHYSICS

Ab initio two-component Ehrenfest dynamics

(2015) Feizhi Ding et al.   JOURNAL OF CHEMICAL PHYSICS

The consequences of improperly describing oscillator strengths beyond the electric dipole approximation

(2015) Patrick J. Lestrange et al.   JOURNAL OF CHEMICAL PHYSICS

Time-dependent non-equilibrium dielectric response in QM/continuum approaches

(2015) Feizhi Ding et al.   JOURNAL OF CHEMICAL PHYSICS

Nonlinear electronic excitations in crystalline solids using meta-generalized gradient approximation and hybrid functional in time-dependent density functional theory

(2015) Shunsuke A. Sato et al.   JOURNAL OF CHEMICAL PHYSICS

The exact forces on classical nuclei in non-adiabatic charge transfer

(2015) Federica Agostini 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

Laser-Induced Demagnetization at Ultrashort Time Scales: Predictions of TDDFT

(2015) K. Krieger et al.   Journal of Chemical Theory and Computation

X-ray Absorption in Insulators with Non-Hermitian Real-Time Time-Dependent Density Functional Theory

(2015) Ranelka G. Fernando et al.   Journal of Chemical Theory and Computation

Excitation Energies from Real-Time Propagation of the Four-Component Dirac–Kohn–Sham Equation

(2015) Michal Repisky 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

Atomistic Near-Field Nanoplasmonics: Reaching Atomic-Scale Resolution in Nanooptics

(2015) M. Barbry et al.   NANO LETTERS

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

Energetics and dynamics of laser-assisted field evaporation: Time-dependent density functional theory simulations

(2015) Elena P. Silaeva et al.   PHYSICAL REVIEW B

Time-dependent density functional theory of high-intensity short-pulse laser irradiation on insulators

(2015) S. A. Sato et al.   PHYSICAL REVIEW B

Interplay between plasmon and single-particle excitations in a metal nanocluster

(2015) Jie Ma et al.   Nature Communications

Plasmon-Induced Hot Carriers in Metallic Nanoparticles

(2014) Alejandro Manjavacas et al.   ACS Nano

Quantum coherent plasmon in silver nanowires: A real-time TDDFT study

(2014) Feizhi Ding et al.   JOURNAL OF CHEMICAL PHYSICS

Predicting Energy Conversion Efficiency of Dye Solar Cells from First Principles

(2014) Wei Ma et al.   Journal of Physical Chemistry C

From charge-transfer to a charge-separated state: a perspective from the real-time TDDFT excitonic dynamics

(2014) Alessio Petrone et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Ab InitioSimulation of Electrical Currents Induced by Ultrafast Laser Excitation of Dielectric Materials

(2014) Georg Wachter et al.   PHYSICAL REVIEW LETTERS

Ab initio dynamics of field emission from diamond surfaces

(2013) Yoshiyuki Miyamoto et al.   APPLIED PHYSICS LETTERS

Quinoid conjugated dye designed for efficient sensitizer in dye sensitized solar cells

(2013) Yang Jiao et al.   CHEMICAL PHYSICS LETTERS

Near and Above Ionization Electronic Excitations with Non-Hermitian Real-Time Time-Dependent Density Functional Theory

(2013) Kenneth Lopata et al.   Journal of Chemical Theory and Computation

Solvent Effects on Intramolecular Charge Transfer Dynamics in a Fullerene Derivative

(2013) Craig T. Chapman et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

Nonadiabatic couplings from time-dependent density functional theory: Formulation by the Kohn-Sham derivative matrix within density functional perturbation theory

(2013) Chunping Hu et al.   PHYSICAL REVIEW B

QuTiP: An open-source Python framework for the dynamics of open quantum systems

(2012) J.R. Johansson et al.   COMPUTER PHYSICS COMMUNICATIONS

QuTiP 2: A Python framework for the dynamics of open quantum systems

(2012) J.R. Johansson et al.   COMPUTER PHYSICS COMMUNICATIONS

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

The Lack of Resonance Problem in Coherent Control with Real-Time Time-Dependent Density Functional Theory

(2012) Shampa Raghunathan et al.   Journal of Chemical Theory and Computation

Linear-Response and Real-Time Time-Dependent Density Functional Theory Studies of Core-Level Near-Edge X-Ray Absorption

(2012) K. Lopata et al.   Journal of Chemical Theory and Computation

Modeling Ultrafast Solvated Electronic Dynamics Using Time-Dependent Density Functional Theory and Polarizable Continuum Model

(2012) Wenkel Liang et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Solvated First-Principles Excited-State Charge-Transfer Dynamics with Time-Dependent Polarizable Continuum Model and Solvent Dielectric Relaxation

(2012) Phu D. Nguyen et al.   Journal of Physical Chemistry Letters

First-principles molecular-dynamics simulation of biphenyl under strong laser pulses by time-dependent density-functional theory

(2012) Jun Haruyama et al.   PHYSICAL REVIEW A

Excited-state nuclear forces on adiabatic potential-energy surfaces by time-dependent density-functional theory

(2012) Jun Haruyama et al.   PHYSICAL REVIEW A

Quantum plasmonics: Symmetry-dependent plasmon-molecule coupling and quantized photoconductances

(2012) Peng Song et al.   PHYSICAL REVIEW B

Laser-induced preferential dehydrogenation of graphane

(2012) Hong Zhang et al.   PHYSICAL REVIEW B

Graphene production by laser shot on graphene oxide: Anab initioprediction

(2012) Hong Zhang et al.   PHYSICAL REVIEW B

Time-dependent density functional theory for strong electromagnetic fields in crystalline solids

(2012) K. Yabana et al.   PHYSICAL REVIEW B

Universal Dynamical Steps in the Exact Time-Dependent Exchange-Correlation Potential

(2012) P. Elliott et al.   PHYSICAL REVIEW LETTERS

Quantum mechanical study of the coupling of plasmon excitations to atomic-scale electron transport

(2011) Peng Song et al.   JOURNAL OF CHEMICAL PHYSICS

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

Ultrafast Coherent Electron–Hole Separation Dynamics in a Fullerene Derivative

(2011) Craig T. Chapman et al.   Journal of Physical Chemistry Letters

Plasmonic Properties of Metallic Nanoparticles: The Effects of Size Quantization

(2011) Emily Townsend et al.   NANO LETTERS

Atomistic mechanism of charge separation upon photoexcitation at the dye–semiconductor interface for photovoltaic applications

(2011) Yang Jiao et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

First-principles study of surface plasmons on Ag(111) and H/Ag(111)

(2011) Jun Yan et al.   PHYSICAL REVIEW B

Anisotropic low-energy plasmon excitations in doped graphene: An ab initio study

(2011) Yi Gao et al.   SOLID STATE COMMUNICATIONS

First-principles description for coherent phonon generation in diamond

(2010) Y Shinohara et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Optical properties of clusters and molecules from real-time time-dependent density functional theory using a self-consistent field

(2010) Jun Ren et al.   MOLECULAR PHYSICS

Electron and Hole Dynamics in Dye-Sensitized Solar Cells: Influencing Factors and Systematic Trends

(2010) Sheng Meng et al.   NANO LETTERS

Coherent phonon generation in time-dependent density functional theory

(2010) Y. Shinohara et al.   PHYSICAL REVIEW B

Photoexfoliation of Graphene from Graphite: AnAb InitioStudy

(2010) Yoshiyuki Miyamoto et al.   PHYSICAL REVIEW LETTERS

Modulation of alternating electric field inside photoexcited carbon nanotubes

(2009) Hong Zhang et al.   APPLIED PHYSICS LETTERS

First-principles calculation of the electron dynamics in crystalline SiO2

(2009) T Otobe et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Efficient Implementation of a van der Waals Density Functional: Application to Double-Wall Carbon Nanotubes

(2009) Guillermo Román-Pérez et al.   PHYSICAL REVIEW LETTERS

Attosecond physics

(2009) Ferenc Krausz et al.   REVIEWS OF MODERN PHYSICS

Real-time, local basis-set implementation of time-dependent density functional theory for excited state dynamics simulations

(2008) Sheng Meng et al.   JOURNAL OF CHEMICAL PHYSICS

Natural Dyes Adsorbed on TiO2Nanowire for Photovoltaic Applications: Enhanced Light Absorption and Ultrafast Electron Injection

(2008) Sheng Meng et al.   NANO LETTERS

First-principles electron dynamics simulation for optical breakdown of dielectrics under an intense laser field

(2008) T. Otobe et al.   PHYSICAL REVIEW B