Results 1 to 10 of about 156,250 (254)

Time-Dependent Multilevel Density Functional Theory

Journal of Chemical Theory and Computation
We present a novel three-layer approach based on multilevel density functional theory (MLDFT) and polarizable molecular mechanics to simulate the electronic excitations of chemical systems embedded in an external environment within the time-dependent DFT formalism.
Tommaso Giovannini, Marco Scavino, Henrik Koch   +2 more
openaire   +5 more sources

Time-dependent density-functional theory for superfluids [PDF]

Europhysics Letters (EPL), 2001
A density-functional theory is established for inhomogeneous superfluids at finite temperature, subject to time-dependent external fields in isothermal conditions. After outlining parallelisms between a neutral superfluid and a charged superconductor, Hohenberg-Kohn-Sham-type theorems are proved for gauge-invariant densities and a set of Bogolubov ...
CHIOFALO, MARIA LUISA, Tosi MP
openaire   +4 more sources

Density-potential mapping in time-dependent density-functional theory [PDF]

Physical Review A, 2010
The key questions of uniqueness and existence in time-dependent density functional theory are usually formulated only for potentials and densities that are analytic in time. Simple examples, standard in quantum mechanics, lead however to non-analyticities.
Maitra, N.T., Todorov, T. N., Woodward, C., Burke, K.   +3 more
openaire   +4 more sources

Cavity quantum-electrodynamical time-dependent density functional theory within Gaussian atomic basis. II. Analytic energy gradient. [PDF]

J Chem Phys, 2022
Following the formulation of cavity quantum electrodynamical time-dependent density functional theory (cQED-TDDFT) models [Flick et al., ACS Photonics 6, 2757-2778 (2019); Yang et al., J. Chem. Phys. 155, 064107 (2021)], here we report the derivation and
Yang J, Pei Z, Leon EC, Wickizer C, Weng B, Mao Y, Ou Q, Shao Y.   +7 more
europepmc   +2 more sources

Modeling Intermolecular Coulombic Decay with Non-Hermitian Real-Time Time-Dependent Density Functional Theory. [PDF]

J Phys Chem Lett
In this work, we investigate the capability of using real-time time-dependent density functional theory (RT-TDDFT) in conjunction with a complex absorbing potential (CAP) to simulate the intermolecular Coulombic decay (ICD) processes following the ...
Wang YS, Zhong Manis JX, Rohan MC, Orlando TM, Kretchmer JS.   +4 more
europepmc   +2 more sources

Time-dependent density-functional theory [PDF]

Physical Chemistry Chemical Physics, 2009
Editorial.-- El pdf es la versión post-print.
Rubio, Angel, Marques, Miguel A. L.
openaire   +3 more sources

Density-Matrix Coupled Time-Dependent Exchange-Correlation Functional Approximations

, 2019
We present a new class of nonadiabatic approximations in time-dependent density functional theory derived from an exact expression for the time-dependent exchange-correlation potential. The approximations reproduce dynamical step and peak features in the
Neepa T. Maitra (6333899), Lionel Lacombe (6333896)   +1 more
core   +5 more sources

Excitations in Time-Dependent Density-Functional Theory [PDF]

Physical Review Letters, 2003
4 pages, 1 ...
Appel, H., Gross, E. K. U., Burke, K.
openaire   +3 more sources

Progress in Time-Dependent Density-Functional Theory [PDF]

Annual Review of Physical Chemistry, 2012
The classic density-functional theory (DFT) formalism introduced by Hohenberg, Kohn, and Sham in the mid-1960s is based on the idea that the complicated N-electron wave function can be replaced with the mathematically simpler 1-electron charge density in electronic structure calculations of the ground stationary state.
Casida, M. E., Huix-Rotllant, M.
openaire   +4 more sources

Spin–orbit couplings within spin-conserving and spin-flipping time-dependent density functional theory: Implementation and benchmark calculations

, 2022
We present a new implementation for computing spin-orbit couplings (SOCs) within time-dependent density-functional theory (TD-DFT) framework in the stan- dard spin-conserving formulation as well in the spin-flip variant (SF-TD-DFT). This approach employs
Anna , Krylov, Pavel, Pokhilko, Saikiran, Kotaru   +2 more
core   +1 more source