Double‐pole approximation in time‐dependent density functional theory [PDF]
, 2006 A simple approximate solution to the linear response equations of time-dependent density functional theory (TDDFT) is given. This extends the single-pole approximation (SPA) to two strongly-coupled poles. The analysis provides both an illustration of how
Heiko Appel, E. K. U. Gross, K. Burke
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Quantum-electrodynamical time-dependent density functional theory within Gaussian atomic basis. [PDF]
Journal of Chemical Physics, 2021 Inspired by the formulation of quantum-electrodynamical time-dependent density functional theory (QED-TDDFT) by Rubio and co-workers [Flick et al., ACS Photonics 6, 2757-2778 (2019)], we propose an implementation that uses dimensionless amplitudes for ...
Junjie Yang +7 more
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Double and Charge-Transfer Excitations in Time-Dependent Density Functional Theory. [PDF]
Annual review of physical chemistry (Print), 2021 Time-dependent density functional theory has emerged as a method of choice for calculations of spectra and response properties in physics, chemistry, and biology, with its system-size scaling enabling computations on systems much larger than otherwise ...
N. Maitra
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Fundamentals of Time-Dependent Density Functional Theory [PDF]
N/A, 2012 Part I Theory and Experiment - Why We Need TDDFT.- Part II Basic Theory.- PartIII Advanced Concepts.- Part IV Real-Time Dynamics.- Part V Numerical Aspects.- Part VI TDDFT vs Other Theoretical Techniques.
Ed. M.A.L. Marques +4 more
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Nonadiabatic electron dynamics in time-dependent density-functional theory [PDF]
, 2006 Time-dependent density-functional theory (TDDFT) treats dynamical exchange and correlation (xc) via a single-particle potential, Vxc(r,t), defined as a nonlocal functional of the density n(r',t').
Carsten A. Ullrich, I. V. Tokatly
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Troubleshooting time-dependent density-functional theory for photochemical applications: Oxirane [PDF]
, 2007 The development of analytic-gradient methodology for excited states within conventional time-dependent density-functional theory (TDDFT) would seem to offer a relatively inexpensive alternative to better established quantum-chemical approaches for the ...
Felipe Córdova +5 more
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Computational complexity of time-dependent density functional theory [PDF]
New Journal of Physics, 2014 Time-dependent density functional theory (TDDFT) is rapidly emerging as a premier method for solving dynamical many-body problems in physics and chemistry. The mathematical foundations of TDDFT are established through the formal existence of a fictitious non-interacting system (known as the Kohn-Sham system), which can reproduce the one-electron ...
Alán Aspuru-Guzik +5 more
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Excitation energies from time-dependent density-functional theory. [PDF]
Physical Review Letters, 1996 The role of the exchange-correlation potential and the exchange-correlation kernel in the calculation of excitation energies from time-dependent density functional theory is studied.
M. Petersilka, E. Gross, K. Burke
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Dissipative Time Dependent Density Functional Theory [PDF]
International Journal of Theoretical Physics, 2009 The simplest density functional theory due to Thomas, Fermi, Dirac and Weizsacker is employed to describe the non-equilibrium thermodynamic evolution of an electron gas. The temperature effect is introduced via the Fermi-Dirac entropy, while the irreversible dynamics is described by a nonlinear diffusion equation.
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Accurate optical spectra through time-dependent density functional theory based on screening-dependent hybrid functionals [PDF]
Physical Review Research, 2020 We investigate optical absorption spectra obtained through time-dependent density functional theory (TD-DFT) based on nonempirical hybrid functionals that are designed to correctly reproduce the dielectric function.
A. Tal +3 more
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