Related papers: Development of a configuration-interaction + all-o…
A common approach to modeling dispersion interactions and overcoming the inaccurate description of long-range correlation effects in electronic structure calculations is the use of pairwise-additive potentials, as in the…
Diamond is a solid-state platform to develop quantum technologies, but it has been a long-standing problem that the current understanding of quantum states in diamond is mostly limited to single-electron pictures. Here, we combine the full…
We have employed equation-of-motion coupled-cluster (EOM-CC) method in the four-component relativistic theory framework to understand roles of electron correlation effects in the $\textit{ab initio}$ estimations of electric dipole…
We propose a simple scheme to construct composition-dependent interatomic potentials for multicomponent systems that when superposed onto the potentials for the pure elements can reproduce not only the heat of mixing of the solid solution…
To deal with the problem of realistic nuclear interactions we have combined techniques of the Jastrow-Feenberg variational method and the local parquet-diagram theory. In the language of diagrammatic perturbation theory, ``commutator…
This paper presents the first application of the direct parametrisation method for invariant manifolds to a fully coupled multiphysics problem involving the nonlinear vibrations of deformable structures subjected to an electrostatic field.…
Multi-particle correlations between azimuthal angle and mean transverse momentum are a powerful tool for probing size and shape correlations in the initial conditions of heavy-ion collisions. These correlations have also been employed to…
We analyze two-particle binding factors of H2, LiH, and HeH+ molecules/ions with the help of our original exact diagonalization ab intio (EDABI) approach. The interelectronic correlations are taken into account rigorously within the second…
We present a semiclassical treatment of one-dimensional many-body quantum systems in equilibrium, where quantum corrections to the classical field approximation are systematically included by a renormalization of the classical field…
NRQED approach to the fine and hyperfine structure corrections of order m$\alpha$ 6 and m$\alpha$ 6 (m/M)-Application to the hydrogen atom The NRQED approach is applied to the calculation of relativistic corrections to the fine and…
It is demonstrated that the reaction path for a polyatomic molecule (applied to the HCO molecule) is easily calculated via ab-initio configuration interaction (CI) total energies. This Hamiltonian not only reproduces the CI calculations…
The congruent transformation of the electronic Hamiltonian is developed to address the electron correlation problem in many-electron systems. The central strategy presented in this method is to perform transformation on the electronic…
The multi-configurational self-consistent field theory is considered the standard starting point for almost all multireference approaches required for strongly-correlated molecular problems. The limitation of the approach is generally given…
Facilitated by a rigorous partitioning of a molecular system's orbital basis into two fundamental subspaces - a reference and an expansion space, both with orbitals of unspecified occupancy - we generalize our recently introduced many-body…
Electronic structure methods for accurate calculation of molecular properties have a high cost that grows steeply with the problem size, therefore, it is helpful to have the underlying atomic basis functions that are less in number but of…
In spite of missing dynamical correlations, the projected generator coordinate method (PGCM) was recently shown to be a suitable method to tackle the low-lying spectroscopy of complex nuclei. Still, describing absolute binding energies and…
Transition metal ions play crucial roles in the structure and function of numerous proteins, contributing to essential biological processes such as catalysis, electron transfer, and oxygen binding. However, accurately modeling the…
We have carried out theoretical investigations of electron correlation effects on the atomic properties of the Ca atom trapped inside an attractive spherically symmetric potential well of an endohedral fullerene C$_{60}$ cluster.…
Planned optical spectroscopy experiments in lawrencium (Lr, Z = 103) require accurate theoretical predictions of the location of spectral lines in order to narrow the experimental search window. We present ab initio calculations of the…
We formulate a general, arbitrary-order stochastic response formalism within the Full Configuration Interaction Quantum Monte Carlo framework. This modified stochastic dynamic allows for the exact response properties of correlated…