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

Carolin Müller; Manas Sharma; Marek Sierka

doi:10.1002/jcc.26412

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

Journal of Computational Chemistry ◽

10.1002/jcc.26412 ◽

2020 ◽

Vol 41 (30) ◽

pp. 2573-2582

Author(s):

Carolin Müller ◽

Manas Sharma ◽

Marek Sierka

Keyword(s):

Density Functional Theory ◽

Real Time ◽

Density Functional ◽

Fast Multipole Method ◽

Time Dependent ◽

Fast Multipole ◽

Functional Theory ◽

Density Fitting ◽

Multipole Method ◽

Dependent Density

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Density functional theory for molecular and periodic systems using density fitting and continuous fast multipole method: Stress tensor

Journal of Computational Chemistry ◽

10.1002/jcc.26033 ◽

2019 ◽

Vol 40 (29) ◽

pp. 2563-2570 ◽

Cited By ~ 2

Author(s):

Martin Becker ◽

Marek Sierka

Keyword(s):

Density Functional Theory ◽

Stress Tensor ◽

Density Functional ◽

Fast Multipole Method ◽

Periodic Systems ◽

Fast Multipole ◽

Functional Theory ◽

Density Fitting ◽

Multipole Method

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Density functional theory for molecular and periodic systems using density fitting and continuous fast multipole method: Analytical gradients

Journal of Computational Chemistry ◽

10.1002/jcc.24477 ◽

2016 ◽

Vol 37 (28) ◽

pp. 2518-2526 ◽

Cited By ~ 16

Author(s):

Roman Łazarski ◽

Asbjörn Manfred Burow ◽

Lukáš Grajciar ◽

Marek Sierka

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Fast Multipole Method ◽

Periodic Systems ◽

Fast Multipole ◽

Functional Theory ◽

Density Fitting ◽

Multipole Method ◽

Analytical Gradients

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Real-time time-dependent density functional theory implementation of electronic circular dichroism applied to nanoscale metal–organic clusters

The Journal of Chemical Physics ◽

10.1063/5.0038904 ◽

2021 ◽

Vol 154 (11) ◽

pp. 114102

Author(s):

Esko Makkonen ◽

Tuomas P. Rossi ◽

Ask Hjorth Larsen ◽

Olga Lopez-Acevedo ◽

Patrick Rinke ◽

...

Keyword(s):

Density Functional Theory ◽

Circular Dichroism ◽

Real Time ◽

Density Functional ◽

Time Dependent ◽

Functional Theory ◽

Electronic Circular Dichroism ◽

Metal Organic ◽

Circular Dichroïsm ◽

Dependent Density

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ODE integration schemes for plane-wave real-time time-dependent density functional theory

The Journal of Chemical Physics ◽

10.1063/1.5056258 ◽

2019 ◽

Vol 150 (1) ◽

pp. 014101 ◽

Cited By ~ 2

Author(s):

Daniel A. Rehn ◽

Yuan Shen ◽

Marika E. Buchholz ◽

Madan Dubey ◽

Raju Namburu ◽

...

Keyword(s):

Density Functional Theory ◽

Plane Wave ◽

Real Time ◽

Density Functional ◽

Time Dependent ◽

Functional Theory ◽

Integration Schemes ◽

Dependent Density

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The analytical energy gradient scheme in the Gaussian based Hartree–Fock and density functional theory for two-dimensional systems using the fast multipole method

The Journal of Chemical Physics ◽

10.1063/1.1545778 ◽

2003 ◽

Vol 118 (13) ◽

pp. 5776-5792 ◽

Cited By ~ 20

Author(s):

Motoi Tobita ◽

So Hirata ◽

Rodney J. Bartlett

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Fast Multipole Method ◽

Two Dimensional ◽

Fast Multipole ◽

Functional Theory ◽

Hartree Fock ◽

Energy Gradient ◽

Multipole Method

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Application of Real-time Time-dependent Density Functional Theory with the CVB3LYP Functional to Core Excitations

Chemistry Letters ◽

10.1246/cl.2010.407 ◽

2010 ◽

Vol 39 (4) ◽

pp. 407-409 ◽

Cited By ~ 12

Author(s):

Tomoko Akama ◽

Yutaka Imamura ◽

Hiromi Nakai

Keyword(s):

Density Functional Theory ◽

Real Time ◽

Density Functional ◽

Time Dependent ◽

Functional Theory ◽

Core Excitations ◽

Dependent Density

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Kohn–Sham Decomposition in Real-Time Time-Dependent Density-Functional Theory: An Efficient Tool for Analyzing Plasmonic Excitations

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.7b00589 ◽

2017 ◽

Vol 13 (10) ◽

pp. 4779-4790 ◽

Cited By ~ 35

Author(s):

Tuomas P. Rossi ◽

Mikael Kuisma ◽

Martti J. Puska ◽

Risto M. Nieminen ◽

Paul Erhart

Keyword(s):

Density Functional Theory ◽

Real Time ◽

Density Functional ◽

Time Dependent ◽

Efficient Tool ◽

Functional Theory ◽

Dependent Density

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Vibrational (resonance) Raman optical activity with real time time dependent density functional theory

The Journal of Chemical Physics ◽

10.1063/1.5132294 ◽

2019 ◽

Vol 151 (23) ◽

pp. 234110 ◽

Cited By ~ 2

Author(s):

Johann Mattiat ◽

Sandra Luber

Keyword(s):

Density Functional Theory ◽

Real Time ◽

Optical Activity ◽

Density Functional ◽

Resonance Raman ◽

Time Dependent ◽

Vibrational Resonance ◽

Functional Theory ◽

Raman Optical Activity ◽

Dependent Density

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Subsystem real-time time dependent density functional theory

The Journal of Chemical Physics ◽

10.1063/1.4918276 ◽

2015 ◽

Vol 142 (15) ◽

pp. 154116 ◽

Cited By ~ 21

Author(s):

Alisa Krishtal ◽

Davide Ceresoli ◽

Michele Pavanello

Keyword(s):

Density Functional Theory ◽

Real Time ◽

Density Functional ◽

Time Dependent ◽

Functional Theory ◽

Dependent Density

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REAL-TIME APPROACH TO TIME-DEPENDENT DENSITY-FUNCTIONAL THEORY IN THE LINEAR AND NONLINEAR REGIME

Journal of Theoretical and Computational Chemistry ◽

10.1142/s0219633609004915 ◽

2009 ◽

Vol 08 (04) ◽

pp. 561-574 ◽

Cited By ~ 15

Author(s):

MICHAEL MUNDT

Keyword(s):

Density Functional Theory ◽

Real Time ◽

Density Functional ◽

High Harmonic ◽

External Perturbation ◽

Real Space ◽

Time Dependent ◽

Functional Theory ◽

Linear And Nonlinear ◽

Dependent Density

The linear and nonlinear response of Si 4 and Na 4 to an external perturbation is investigated in the framework of time-dependent density-functional theory. The time-dependent Kohn–Sham equations, which are the central equations in this approach, are solved in real space and real time. A parallelized implementation to solve these nonlinear, one-particle Schrödinger equations is presented. In contrast to Na 4, Si 4 shows high-harmonic generation far beyond the cut-off predicted by the quasiclassical model and predictions for extended systems.

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