Search results for "linear response"
showing 10 items of 20 documents
Linear-response theory for Mukherjee's multireference coupled-cluster method: Static and dynamic polarizabilities
2012
The formalism of response theory is applied to derive expressions for static and dynamic polarizabilities within the state-specific multireference coupled-cluster theory suggested by Mukherjee and co-workers (Mk-MRCC) [J. Chem. Phys. 110, 6171 (1998)]. We show that the redundancy problem inherent to Mk-MRCC theory gives rise to spurious poles in the Mk-MRCC response functions, which hampers the reliable calculation of dynamic polarizabilities. Furthermore, we demonstrate that in the case of a symmetry-breaking perturbation a working response theory is obtained only if certain internal excitations are included in the responses of the cluster amplitudes. Exemplary calculations within the sing…
WITHDRAWN: Linear Response Theory with finite-range interactions
2021
Linear response theory in asymmetric nuclear matter for Skyrme functionals including spin-orbit and tensor terms
2014
The formalism of linear response theory for a Skyrme functional including spin-orbit and tensor terms is generalized to the case of infinite nuclear matter with arbitrary isospin asymmetry. Response functions are obtained by solving an algebraic system of equations, which is explicitly given. Spin-isospin strength functions are analyzed varying the conditions of density, momentum transfer, asymmetry, and temperature. The presence of instabilities, including the spinodal one, is studied by means of the static susceptibility.
Density-Functional Theory of Quantum Freezing: Sensitivity to Liquid-State Structure and Statistics
1997
Density-functional theory is applied to compute the ground-state energies of quantum hard-sphere solids. The modified weighted-density approximation is used to map both the Bose and the Fermi solid onto a corresponding uniform Bose liquid, assuming negligible exchange for the Fermi solid. The required liquid-state input data are obtained from a paired phonon analysis and the Feynman approximation, connecting the static structure factor and the linear response function. The Fermi liquid is treated by the Wu-Feenberg cluster expansion, which approximately accounts for the effects of antisymmetry. Liquid-solid transitions for both systems are obtained with no adjustment of input data. Limited …
Beyond the Runge–Gross Theorem
2012
The Runge–Gross theorem (Runge and Gross, Phys Rev Lett, 52:997–1000, 1984) states that for a given initial state the time-dependent density is a unique functional of the external potential. Let us elaborate a bit further on this point. Suppose we could solve the time-dependent Schrodinger equation for a given many-body system, i.e. we specify an initial state \(| \Uppsi_0 \rangle\) at \(t=t_0\) and evolve the wavefunction in time using the Hamiltonian \({\hat{H}} (t).\) Then, from the wave function, we can calculate the time-dependent density \(n (\user2{r},t).\) We can then ask the question whether exactly the same density \(n(\user2{r},t)\) can be reproduced by an external potential \(v^…
Polarizability and optical rotation calculated from the approximate coupled cluster singles and doubles CC2 linear response theory using cholesky dec…
2004
A new implementation of the approximate coupled cluster singles and doubles CC2 linear response model using Cholesky decomposition of the two-electron integrals is presented. Significantly reducing storage demands and computational effort without sacrificing accuracy compared to the conventional model, the algorithm is well suited for large-scale applications. Extensive basis set convergence studies are presented for the static and frequency-dependent electric dipole polarizability of benzene and C60, and for the optical rotation of CNOFH2 and (−)-trans-cyclooctene (TCO). The origin-dependence of the optical rotation is calculated and shown to persist for CC2 even at basis set convergence. …
Linear and nonlinear approximations for periodically driven bistable systems
2005
We analyze periodically driven bistable systems by two different approaches. The first approach is a linearization of the stochastic Langevin equation of our system by the response on small external force. The second one is based on the Gaussian approximation of the kinetic equations for the cumulants. We obtain with the first approach the signal power amplification and output signal-to-noise ratio for a model piece-wise linear bistable potential and compare with the results of linear response approximation. By using the second approach to a bistable quartic potential, we obtain the set of nonlinear differential equations for the first and the second cumulants.
Thermodynamic formalism and linear response theory for non-equilibrium steady states
2016
We study the linear response in systems driven away from thermal equilibrium into a nonequilibrium steady state with nonvanishing entropy production rate. A simple derivation of a general response formula is presented under the condition that the generating function describes a transformation that (to lowest order) preserves normalization and thus describes a physical stochastic process. For Markov processes we explicitly construct the conjugate quantities and discuss their relation with known response formulas. Emphasis is put on the formal analogy with thermodynamic potentials and some consequences are discussed.
Stability, electronic structure, and optical properties of protected gold-doped silver Ag29-xAux (x = 0-5) nanoclusters
2017
In this work, we used density functional theory (DFT) and linear response time-dependent DFT (LR-TDDFT) to investigate the stability, electronic structure, and optical properties of Au-doped [Ag29−xAux(BDT)12(TPP)4]3− nanoclusters (BDT: 1,3-benzenedithiol; TPP triphenylphosphine) with x = 0–5. The aim of this work is to shed light on the most favorable doped structures by comparing our results with previously published experimental data. The calculated relative energies, ranging between 0.8 and 10 meV per atom, indicate that several doped Ag29−xAux nanoclusters are likely to co-exist at room temperature. However, only the Au-doped [Ag29−xAux(BDT)12(TPP)4]3− nanoclusters that have direct bon…
Stability, electronic structure, and optical properties of protected gold-doped silver Ag29−xAux (x = 0–5) nanoclusters
2017
In this work, we used density functional theory (DFT) and linear response time-dependent DFT (LR-TDDFT) to investigate the stability, electronic structure, and optical properties of Au-doped [Ag29-xAux(BDT)12(TPP)4]3- nanoclusters (BDT: 1,3-benzenedithiol; TPP triphenylphosphine) with x = 0-5. The aim of this work is to shed light on the most favorable doped structures by comparing our results with previously published experimental data. The calculated relative energies, ranging between 0.8 and 10 meV per atom, indicate that several doped Ag29-xAux nanoclusters are likely to co-exist at room temperature. However, only the Au-doped [Ag29-xAux(BDT)12(TPP)4]3- nanoclusters that have direct bon…