Search results for "linear response"
showing 10 items of 20 documents
Uhlmann number in translational invariant systems
2019
We define the Uhlmann number as an extension of the Chern number, and we use this quantity to describe the topology of 2D translational invariant Fermionic systems at finite temperature. We consider two paradigmatic systems and we study the changes in their topology through the Uhlmann number. Through the linear response theory we linked two geometrical quantities of the system, the mean Uhlmann curvature and the Uhlmann number, to directly measurable physical quantities, i.e. the dynamical susceptibility and to the dynamical conductivity, respectively.
Linear response theory: preliminaries
2013
Linear-response theory for Mukherjee's multireference coupled-cluster method: Excitation energies
2012
The recently presented linear-response function for Mukherjee's multireference coupled-cluster method (Mk-MRCC) [T.-C. Jagau and J. Gauss, J. Chem. Phys. 137, 044115 (2012)] is employed to determine vertical excitation energies within the singles and doubles approximation (Mk-MRCCSD-LR) for ozone as well as for o-benzyne, m-benzyne, and p-benzyne, which display increasing multireference character in their ground states. In order to assess the impact of a multireference ground-state wavefunction on excitation energies, we compare all our results to those obtained at the single-reference coupled-cluster level of theory within the singles and doubles as well as within the singles, doubles, and…
Calculation of size‐intensive transition moments from the coupled cluster singles and doubles linear response function
1994
Coupled cluster singles and doubles linear response (CCLR) calculations have been carried out for excitation energies and dipole transition strengths for the lowest excitations in LiH, CH+, and C4and the results compared with the results from a CI-like approach to equation of motion coupled cluster (EOMCC). The transition strengths are similar in the two approaches for single molecule calculations on small systems. However, the CCLR approach gives size-intensive dipole transition strengths, while title EOMCC formalism does not. Thus, EOMCC calculations can give unphysically dipole transition strengths, e.g., in EOMCC calculations on a sequence of noninteracting LiH systems we obtained a neg…
Time-dependent density-functional theory in the projector augmented-wave method
2008
We present the implementation of the time-dependent density-functional theory both in linear-response and in time-propagation formalisms using the projector augmented-wave method in real-space grids. The two technically very different methods are compared in the linear-response regime where we found perfect agreement in the calculated photoabsorption spectra. We discuss the strengths and weaknesses of the two methods as well as their convergence properties. We demonstrate different applications of the methods by calculating excitation energies and excited state Born–Oppenheimer potential surfaces for a set of atoms and molecules with the linear-response method and by calculating nonlinear e…
A novel current-based approach for very low variation detection of resistive sensors in wheatstone bridge configuration
2014
Linear Response Theory with finite-range interactions
2021
International audience; This review focuses on the calculation of infinite nuclear matter response functions using phenomenological finite-range interactions, equipped or not with tensor terms. These include Gogny and Nakada families, which are commonly used in the literature. Because of the finite-range, the main technical difficulty stems from the exchange terms of the particle–hole interaction. We first present results based on the so-called Landau and Landau-like approximations of the particle–hole interaction. Then, we review two methods which in principle provide numerically exact response functions. The first one is based on a multipolar expansion of both the particle–hole interactio…
Softness Kernel and Nonlinear Electronic Responses
2021
Linear response theory and neutrino mean free path using Brussels-Montreal Skyrme functionals
2014
The Brussels-Montreal Skyrme functionals have been successful in describing properties of both finite nuclei and infinite homogeneous nuclear matter. In their latest version, these functionals have been equipped with two extra density-dependent terms in order to reproduce simultaneously ground state properties of nuclei and infinite nuclear matter properties while avoiding at the same time the arising of ferromagnetic instabilities. In the present article, we extend our previous results of the linear response theory to include such extra terms at both zero and finite temperature in pure neutron matter. The resulting formalism is then applied to derive the neutrino mean free path. The predic…
A comparison of density-functional-theory and coupled-cluster frequency-dependent polarizabilities and hyperpolarizabilities
2005
The frequency-dependent polarizabilities and hyperpolarizabilities of HF, CO, H2O and para-nitroaniline calculated by density-functional theory are compared with accurate coupled-cluster results. Whereas the local-density approximation and the generalized gradient approximation (BLYP) perform very similarly and overestimate polarizabilities and, in particular, the hyperpolarizabilities, hybrid density-functional theory (B3LYP) performs better and produces results similar to those obtained by coupled-cluster singles-and-doubles theory. Comparisons are also made for singlet excitation energies, calculated using linear response theory.