Related papers: A Method Based on a Nonlinear Generalized Heisenbe…
We present a scalable implementation of the $GW$ approximation using Gaussian atomic orbitals to study the valence and core ionization spectroscopies of molecules. The implementation of the standard spectral decomposition approach to the…
We study energy spectrum for hydrogen atom with deformed Heisenberg algebra leading to minimal length. We develop correct perturbation theory free of divergences. It gives a possibility to calculate analytically in the 3D case the…
We present and assess a Bayesian method to interpret gravitational wave signals from binary black holes. Our method directly compares gravitational wave data to numerical relativity simulations. This procedure bypasses approximations used…
We propose a real-time time-dependent ab__initio approach within a configuration-interaction-singles ansatz to decompose the high-harmonic generation (HHG) signal of molecules in terms of individual molecular-orbital (MO) contributions.…
To compute and analyze vibrationally resolved electronic spectra at zero temperature, we have recently implemented the on-the-fly ab initio extended thawed Gaussian approximation [A. Patoz et al., J. Phys. Chem. Lett. 9, 2367 (2018)], which…
This paper presents a comparative analysis of complexes made of one Rare Gas (Rg) atom and molecular hydrogen, for all five stable Rg atoms. In particular, the vibrational band origins have been calculated, as well as the structural…
In this work we investigate curvature perturbations and non-Gaussianity arising from Higgs modulated reheating in the early Universe. We employ three different methods -- the period-averaging (PA) method, the exact method, and the…
Recently, a method to image molecular electronic wave functions using high harmonic generation (HHG) was introduced by Itatani \textit{et al.\} [Nature {\textbf{432}}, 876 (2004)]. We show that, while the tomographic reconstruction of…
Accurate simulation of the non-adiabatic dynamics of molecules in excited electronic states is key to understanding molecular photo-physical processes. Here we present a novel method, based on a semiclassical approximation, that is as…
We demonstrate that a near-dissociation photoassociation resonance can be used to create a deeply bound molecular sample of ultracold NaCs. To probe the resulting vibrational distribution of the sample, we use a new technique that can be…
By combining the Grassmann algebra with multi-scale entanglement renormalization ansatz (MERA), we introduce a new unbiased and effective numerical method for simulating 2D strongly correlated electronic systems. The new GMERA method…
We argue that the textbook method for solving eigenvalue equations is simpler, more elegant and efficient than the Asymptotic Iteration Method (AIM) applied in J. Phys. A {\bf 44} 155205. We show that the Kratzer potential is not a…
We extensively develop a method of implementing mean-field calculations for deformed nuclei, using the Gaussian expansion method (GEM). This GEM algorithm has the following advantages: (i) it can efficiently describe the energy-dependent…
Thioformic acid (TFA) is the sulfur analog of formic acid, the simplest organic acid. It has three analogues HCOSH, HCSOH, and HCSSH, each of them having two rotational isomeric (rotameric) forms: trans and cis where the trans form is…
We suggest a new deformed Schioberg-type potential for diatomic molecules. We show that it is equivalent to Tietz-Hua oscillator potential. We discuss how to relate our deformed Schi\"oberg potential to Morse, to Deng-Fan , to the improved…
Globular clusters (GCs) are crucial for studying stellar dynamics and galactic structure, yet precise measurements of their distances and masses are often limited by uncertainties in electromagnetic (EM) observations. We present a novel…
We consider the exponential matrix representing the dynamics of the Fermi-Bose model in an undepleted bosonic field approximation. A recent application of this model is molecular dimers dissociating into its atomic compounds. The problem is…
Quantum computers are ideal for solving chemistry problems due to their polynomial scaling with system size in contrast to classical computers which scale exponentially. Until now molecular energy calculations using quantum computing…
Studies of quantum thermal effects on molecular excitation dynamics have often relied on oversimplified models, such as energy eigenstates or low-dimensional potentials, which fail to capture the complexity of real chemical systems. In…
The alpha-cluster states of $^{22}$Ne are studied within the framework of the semimicroscopic algebraic cluster model (SACM). The band structure, energy spectrum as well as E2 and E1 transitions are calculated and are compared with the…