Related papers: Large-scale first principles configuration interac…
Double excitations in organic molecules have garnered significant interest as a result of their importance in singlet fission and photophysics. These excitations play a crucial role in understanding the photoexcitation processes in…
Doubly occupied configuration interaction (DOCI) with optimized orbitals often accurately describes strong correlations while working in a Hilbert space much smaller than that needed for full configuration interaction. However, the scaling…
The absorption of large bipolarons is investigated using the path-integral method. The response of a bipolaron to an external electromagnetic field is derived in the framework of the memory-function approach. The bipolaron optical…
We report the implementation of equation-of-motion coupled-cluster (EOMCC) method in the four-component relativistic framework with the spherical atomic potential to generate the excited states from a closed-shell atomic configuration. This…
A microscopic configuration-interaction (CI) methodology is introduced to enable bottom-up Schroedinger-equation emulation of unconventional superconductivity in ultracold optical traps. We illustrate the method by exploring the properties…
Experiments show that light-matter strong coupling affects chemical properties, though the underlying mechanism remains unclear. We present an ab initio quantum electrodynamics coupled cluster method for the collective strong coupling…
Among the various attempts to understand collisionless absorption of intense ultrashort laser pulses a variety of models has been invented to describe the laser beam target interaction. In terms of basic physics collisionless absorption is…
The presence of solvent tunes many properties of a molecule, such as its ground and excited state geometry, dipole moment, excitation energy, and absorption spectrum. Because the energy of the system will vary depending on the solvent…
The adsorption of carbon monoxide on neutral iridium clusters in the size range of n = 3 to 21 atoms is investigated with infrared multiple photon dissociation spectroscopy. For each cluster size only a single v(CO) band is present with…
We develop a coupled-cluster theory for bosonic mixtures of binary species in external traps, providing a promising theoretical approach to demonstrate highly accurately the many-body physics of mixtures of Bose-Einstein condensates. The…
We present results for the optical absorption spectra of small-diameter single-wall carbon and boron nitride nanotubes obtained by {\it ab initio} calculations in the framework of time-dependent density functional theory. We compare the…
This work presents a first time accurate calculation of the magnetic dipole hyperfine structure constants for the ground state and some low-lying excited states of Pb$^+$. By comparing different levels of approximation with experimental…
The structure of nanoclusters is complex to describe due to their noncrystallinity, even though bonding and packing constraints limit the local atomic arrangements to only a few types. A computational scheme is presented to extract…
Finite temperature disordered solid solutions and magnetic materials are difficult to study directly using first principles calculations, due to the large unit cells and many independent samples that are required. In this work, we develop a…
Possible phase transition of strongly interacting matter from hadron to a quark-gluon plasma state have in the past received considerable interest. The clustering of color sources provides a framework of the the partonic interactions in the…
Herein, we present a new method to efficiently calculate electronically excited states in large molecular assemblies, consisting of hundreds of molecules. For this purpose, we combine the long-range corrected tight-binding…
Pair vibrations are studied for a Hamiltonian with neutron-neutron, proton-proton and neutron-proton pairing. The spectrum is found to be rich in strongly correlated, low-lying excited states. Changing theratio of diagonal to off-diagonal…
The issue of orbital relaxation in computational core-hole spectroscopy, specifically x-ray absorption, has been a major problem for methods such as equation-of-motion coupled cluster with singles and doubles (EOM-CCSD). The…
Harnessing the optoelectronic response of organic semiconductors requires a thorough understanding of the fundamental light-matter interaction that is dominated by the excitation of correlated electron-hole pairs, i.e. excitons. The nature…
Surface and volume plasmons excited in a metal cluster by moving electron and corresponding inelastic scattering spectra are studied based on the hydrodynamic approach. Along with the bulk losses traditionally taken into account, the…