Related papers: Excited State Absorption: Reference Oscillator Str…
In this paper, the performance of more than 40 popular or recently developed density functionals is assessed for the calculation of 463 vertical excitation energies against the large and accurate QuestDB benchmark set. For this purpose, the…
Simulating large electronic networks with vibrational environments remains a fundamental challenge due to the long lifetimes of electronic-vibrational (vibronic) excitations on the picosecond scale. Quantum computers are a promising…
We derive analytical results for various quantities related to the excited-state quantum phase transitions in a class of Dicke superradiance models in the semiclassical limit. Based on a calculation of a partition sum restricted to Dicke…
Excited-state properties of highly correlated systems are key to understanding photosynthesis, luminescence, and the development of novel optical materials, but accurately capturing their interactions is computationally costly. We present…
Almost all time-dependent density-functional theory (TDDFT) calculations of excited states make use of the adiabatic approximation, which implies a frequency-independent exchange-correlation kernel that limits applications to…
Cavity quantum electrodynamics (QED) generalizations of time-dependent (TD) density functional theory (DFT) and equation-of-motion (EOM) coupled-cluster (CC) theory are used to model small molecules strongly coupled to optical cavity modes.…
Problems in quantum chemical simulations, especially achieving accurate excited-state potential energy surfaces, are among the primary applications to achieve quantum utility. On near-term quantum hardware, variants of the variational…
Time-dependent response theories are foundational to the development of algorithms that determine quantum properties of electronic excited states of molecules and periodic systems. They are employed in wave-function, density-functional, and…
We report the first investigation of the performance of EOM-CC4 -- an approximate equation-of-motion coupled-cluster model which includes iterative quadruple excitations -- for vertical excitation energies in molecular systems. By…
We study ground states and excited states in semiconductor quantum dots containing 1 to 12 electrons. For the first time, it is possible to identify the quantum numbers of the states in the excitation spectra and make a direct comparison to…
The angular distributions of the unpolarised differential cross section and tensor analysing power $A_{xx}$ of the $\vec{d}d\to\alpha \eta$ reaction have been measured at an excess energy of 16.6 MeV. The ambiguities in the partial-wave…
Quantum information theoretical measures are useful tools for characterizing quantum dynamical phases. However, employing them to study excited states of random spin systems is a challenging problem. Here, we report results for the…
Point defects in silicon carbide (SiC), particularly the negatively-charged silicon vacancy ($\mathrm{V_{Si}^{-}}$) in 4H-SiC, are leading candidates for scalable quantum technologies due to their favorable spin-optical properties and…
3D kinetic-scale turbulence is studied numerically in the regime where electrons are strongly magnetized (the ratio of plasma species pressure to magnetic pressure is $\beta_e=0.1$ for electrons and $\beta_i=1$ for ions). Such a regime is…
Spectroscopic properties of molecules holds great importance for the description of the molecular response under the effect of an UV/Vis electromagnetic radiation. Computationally expensive ab initio (e.g. MultiConfigurational SCF, Coupled…
Adiabatic quantum computation (AQC), which is particularly useful for combinatorial optimization, becomes more powerful by using excited states, instead of ground states. However, the excited-state AQC is prone to errors due to dissipation.…
We propose a series of dissipation-assisted entanglement generation protocols that can be implemented on a trapped-ion quantum simulator. Our approach builds on the single-site molecular electron transfer (ET) model recently realized in the…
The Hubbard model is a challenging quantum many-body problem and serves as a benchmark for quantum computing research. Accurate computation of its ground and excited state energies is essential for understanding correlated electron systems.…
Photoinduced charge-transfer processes play a key role for novel photovoltaic phenomena and devices. Thus, the development of ab initio methods that allow for an accurate and computationally inexpensive treatment of charge-transfer…
We experimentally demonstrate the cesium electric quadrupole transition from the 6S1/2 ground state to the 7D3/2,5/2 excited state through a virtual level by using a single laser at 767 nm. The excited state energy level population is…