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The relationships among the pressure P, volume V, and temperature T of solid-state materials are described by their equations of state (EOSs), which are often derived from the consideration of the finite-strain energy or the interatomic…
Quantum chemistry is one of the important applications of quantum information technology. Especially, an estimation of the energy gap between a ground state and excited state of a target Hamiltonian corresponding to a molecule is essential.…
The character of an electronically excited state is one of the most important descriptors employed to discuss the photophysics and photochemistry of transition metal complexes. In transition metal complexes, the interaction between the…
Results are presented for highly accurate ab initio variational calculation of the rotation - vibration energy levels of H2O2 in its electronic ground state. These results use a recently computed potential energy surface and the variational…
Energy gap, the difference between the energy of the ground state of a given Hamiltonian and the energy of its first excited state, is a parameter of a critical importance in analysis of phase transitions and adiabatic quantum computation.…
We describe our efforts of the past few years to create a large set of more than 500 highly-accurate vertical excitation energies of various natures ($\pi \to \pi^*$, $n \to \pi^*$, double excitation, Rydberg, singlet, doublet, triplet,…
Magnetic resonance is a prime method for the study of chemical and biological structures and their dynamical processes. The interpretation of these experiments relies on considering the spin of electrons as the sole relevant degree of…
Excited states exhibiting double excitation character are notoriously difficult to model using conventional single-reference methods, such as adiabatic time-dependent density-functional theory (TD-DFT) or equation-of-motion coupled cluster…
The uniform electron gas is a key model system in the description of matter, including dense plasmas and solid state systems. However, the simultaneous occurence of quantum, correlation, and thermal effects makes the theoretical description…
Computational modeling is an integral part of catalysis research. With it, new methodologies are being developed and implemented to improve the accuracy of simulations while reducing the computational cost. In particular, specific…
In the last several years, the Casimir energy for a variety of 1+1-dimensional integrable models has been determined from the exact S-matrix. It is shown here how to modify the boundary conditions to project out the lowest-energy state,…
Excited-state absorption (ESA) corresponds to the transition between two electronic excited states and is a fundamental process for probing and understanding light-matter interactions. Accurate modeling of ESA is indeed often required to…
We explore the possibility of calculating electronic excited states by using perturbation theory along a range-separated adiabatic connection. Starting from the energies of a partially interacting Hamiltonian, a first-order correction is…
With an expected energy of 7.8(5) eV, the isomeric first excited state in $^{229}$Th exhibits the lowest excitation energy of all known nuclei. Until today, a value for the excitation energy has been inferred only by indirect measurements.…
Experimentalists have come to temperatures very close to absolute zero at which physics that was once ordinary becomes extraordinary. In such a regime quantum effects and fluctuations start to play a dominant role. In this context we study…
We present the first detection of electrons with kinetic energy in the 100 eV range with transition-edge sensors (TESs). This has been achieved with a $(100\times 100)$ $\mu$m$^2$ Ti-Au bilayer TES, with a critical temperature of about 84…
An effective description of an initial state is a method for representing the signatures of new physics in the short-distance structure of a quantum state. The expectation value of the energy-momentum tensor for a field in such a state…
Striving to define very accurate vertical transition energies, we perform both high-level coupled cluster (CC) calculations (up to CCSDTQP) and selected configuration interaction (sCI) calculations (up to several millions of determinants)…
We present a study of the energy resolution of transition-edge sensors (TESs) for the detection of electrons in the 100 eV kinetic energy range. The TES is a Ti-Au bilayer with an active area of $(60 \times 60)$ $\mu \text{m}^2$ and a…
This chapter gives an introduction to qualitative and quantitative topological analyses of molecular electronic transitions. Among the possibilities for qualitatively describing how the electronic structure of a molecule is reorganized upon…