Related papers: Triple electron-electron-proton excitations and se…
Electron-phonon coupling (EPC) is fundamental for understanding the behavior of molecules and crystals, influencing phenomena such as charge transport, energy transfer, phase transitions, and polaron formation. Accurate computational…
Nuclear quantum effects of protons on electronic excitations in hydrogen-bonded organic materials remains underexplored. In theoretical studies, modeling excitons in these extended systems is particularly difficult because they tend to have…
Nucleon-nucleon (NN) forces from chiral perturbation theory at next-to-leading (NLO) and next-to-next-to-leading order (NNLO) are applied to systems with two, three and four nucleons. At NNLO, we consider two versions of the chiral…
[Background] Nuclear pairing is a well-established many-body correlation, particularly among like particles in a spin-singlet state. However, the strength of spin-triplet proton-neutron (pn) pairing in nuclei has remained a long-standing…
Hydrogen tunneling is an important process that impacts reaction rates and molecular spectra. Describing and understanding this process requires a quantum mechanical treatment of the transferring hydrogen. The nuclear-electronic orbital…
We demonstrate a general three-dimensional semiclassical model as a powerful technique for the study of correlated multi-electron escape in atoms driven by infrared laser pulses at intensities where electron-electron correlation prevails.…
The dipole moment is a crucial molecular property linked to a molecular system's bond polarity and overall electronic structure. To that end, the electronic dipole moment, which results from the electron density of a system, is often used…
Simulating interactions between non-spherical colloidal particles is computationally challenging due to the complex dependency of forces and energies on their geometry. We introduce and evaluate both descriptor-based and end-to-end models…
The problem of orbital relaxation in computational core-hole spectroscopies, including x-ray absorption and x-ray photoionization, has long plagued linear response approaches, including equation-of-motion coupled cluster with singles and…
The neutron-proton differential flow is shown to be a very useful probe of the isospin-dependence of the nuclear equation of state (EOS). This novel approach utilizes constructively both the isospin fractionation and the nuclear collective…
A novel approach to rapidly converging high-level coupled-cluster (CC) energetics in an automated fashion is proposed. The key idea is an adaptive selection of the excitation manifolds defining higher-than-two-body components of the cluster…
We present two entanglement concentration protocols (ECPs) for arbitrary three-electron W state based on their charges and spins. Different from other ECPs, in both two ECPs, with the help of the electronic polarization beam splitter (PBS)…
Intense few-to-sub-femtosecond soft x-ray pulses can produce neutral, two-site excited double-core-hole states by promoting two core electrons to the same unoccupied molecular orbital. We theoretically investigate double nitrogen K-edge…
We present excitation energies for molecular doublets from a spin-adapted formulation of coupled cluster singles and doubles theory. The entanglement coupled cluster approach represents an unconventional take on the notorious problem of…
We investigate quantum dynamics in the electron-nuclei coupled spin system in quantum dots and clarify the fundamental features of quantum correlation induced via successive electron spin measurements. This quantum correlation leads to…
The advent of powerful laser sources has made it possible to observe a relatively large cross section of the excited state of Hydrogen atom. This is due to the effect of joint collisions of a linearly polarized $N$-photon and high-energy…
Three-body nuclear reactions in two-nucleon plus core systems are described in the framework of exact scattering equations including the core excitation. A nucleon-core optical potential is constructed that can be easily adjusted to the…
We present our successful implementation of the quantum electrodynamics coupled-cluster method with single and double excitations (QED-CCSD) for electronic and bosonic amplitudes, covering both individual and mixed excitation processes…
The \textit{ab initio} approach is used to evaluate the excitation energies of the $2s2p \, ^{2S+1}P_J$ states from the ground state as well as the $2s2p \, ^3P_1 \rightarrow 2s2p \, ^3P_0$ and $2s2p \, ^3P_2 \rightarrow 2s2p \, ^3P_1$…
Sophisticated high-energy and large momentum-transfer scattering experiments combined with ab-initio calculations can reveal the short-distance behavior of nucleon pairs in nuclei. On an opposite energy and resolution scale, elastic…