Related papers: Excited-state Forces within a First-principles Gre…
We show that our procedure of constructing excited-state energy functionals by splitting k-space, employed so far to obtain exchange energies of excited-states, is quite general. We do so by applying the same method to construct modified…
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 $\Delta$SCF DFT approach defines the system energy as a function of orbital occupancy. Inspired by Landau Fermi liquid theory, we develop an occupancy extrapolation (OE) method that captures excited-state energies via a Taylor expansion…
General equations for one- particle Green function in non- magic nuclei have been derived where a pairing mechanism, which is analogous to the Bardeen- Cooper- Schrieffer one, has been singled out explicitely. A "refining" procedure for the…
Despite significant advances in electronic structure methods for the treatment of excited states, attaining an accurate description of the photoinduced processes in photoactive biomolecules is proving very difficult. For the prototypical…
A novel, exact, theoretical method for the study of the excited states of a system is presented. It is demonstrated how to transform the excited state problem of one Hamiltonian into the ground state problem of an auxiliary one. From this,…
The exact functionals associated with the (singlet) ground and the two singlet excited states of the asymmetric Hubbard dimer at half-filling are calculated using both Levy's constrained search and Lieb's convex formulation. While the…
Drawing inspiration from the Lyapunov control technique for quantum systems, feedback-based quantum algorithms have been proposed for calculating the ground states of Hamiltonians. In this work, we consider extending these algorithms to…
Over the past decade, fundamentals of time independent density functional theory for excited state have been established. However, construction of the corresponding energy functionals for excited states remains a challenging problem. We…
There is an enormous potential in applying conjugated polymers in novel organic opto-electronic devices such as light emitting diodes and solar cells. Although prototypes and first products exist, a comprehensive understanding of the…
The difference of the values of observables for the time-independent Schroedinger equation, with matrix valued potentials, and the values of observables for ab initio Born-Oppenheimer molecular dynamics, of the ground state, depends on the…
The GW plus Bethe-Salpeter equation (GW-BSE) formalism is a well-established approach for calculating excitation energies and optical spectra of molecules, nanostructures, and crystalline materials. We implement GW-BSE in the CP2K code and…
Inspired by Grimme's simplified Tamm-Dancoff density functional theory approach [S. Grimme, J. Chem. Phys. \textbf{138}, 244104 (2013)], we describe a simplified approach to excited state calculations within the GW approximation to the…
The Bethe-Salpeter equation (BSE) is a reliable model for estimating the absorption spectra in molecules and solids on the basis of accurate calculation of the excited states from first principles. This challenging task includes calculation…
We suggest a new method to compute the spectrum and wave functions of excited states. We construct a stochastic basis of Bargmann link states, drawn from a physical probability density distribution and compute transition amplitudes between…
The generator-coordinate method is a flexible and powerful reformulation of the variational principle. Here we show that by introducing a generator coordinate in the Kohn-Sham equation of density-functional theory, excitation energies can…
We present a data-driven approach to mathematically model physical systems whose governing partial differential equations are unknown, by learning their associated Green's function. The subject systems are observed by collecting…
The electronic excitation of a conjugated molecule-insulator interface, as exemplified by the adsorption of benzoic acid and its phenolic derivative on NaCl(001) surface, is addressed by many-body Green's function methods. By solving the…
We report excited-state spectroscopy on a quantum dot side-coupled to a quantum wire with accurate energy estimation. Our method utilizes periodic voltage pulses on the dot, and the energy calibration is performed with reference to the bias…
A method of calculating static moments of excited states and transitions between excited states is formulated for non-magic nuclei within the Green function formalism. For these characteristics, it leads to a noticeable difference from the…