相关论文: Characterizing a configuration interaction excited…
Interaction-driven topological phase transitions in Dirac semimetals are investigated by means of large-scale quantum Monte Carlo (QMC) simulations. The interaction among Dirac fermions is introduced by coupling them to Ising spins that…
We investigate signatures of the excited-state quantum phase transition in the periodic dynamics of the Lipkin-Meshkov-Glick model and the Tavis-Cummings model. In the thermodynamic limit, expectation values of observables in eigenstates of…
Computational evidence shows that, when using natural orbitals to study (dynamical and non-dynamical) electron correlation, determinants with an odd number of excitations play a negligible role. Instead, doubly excited determinants rule the…
The multiconfiguration Dirac-Hartree-Fock (MCDHF) and relativistic configuration interaction (RCI) methods are used to provide excitation energies, radiative transition data, lifetimes, Lande g-factors, hyperfine interaction constants and…
We propose a configuration-interaction (CI) representation to calculate induced nuclear fission with explicit inclusion of nucleon-nucleon interactions in the Hamiltonian. The framework is designed for easy modeling of schematic…
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…
Inspired by our earlier semi-stochastic work aimed at converging high-level coupled-cluster (CC) energetics [J. E. Deustua, J. Shen, and P. Piecuch, Phys. Rev. Lett. 119, 223003 (2017); J. Chem. Phys. 154, 124103 (2021)], we propose a novel…
Dilute gases of 2-component fermions are of great interest in atomic and nuclear physics. When interactions are strong enough so that a bound state is at threshold, universal behavior is expected. Lattice field theory provides a first…
We calculate excitation energies for low states of nobelium, including states with open $5f$ subshell. An efficient version of the many-electron configuration-interaction method for treating the atom as a sixteen external electrons system…
This Perspective describes current computational efforts in the field of simulating photodynamics of transition metal complexes. We present the typical workflows and feature the strengths and limitations of the different contemporary…
A new state specific correlation correction to configuration interaction singles (CIS) excitation energies is preseted using coupled cluster perturbation theory (CCPT). General expressions for CIS-CCPT are derived and expanded explicitly to…
Exploiting the similarity between the bunched single-particle energy levels of nuclei and of random distributions around the Fermi surface, pairing properties of the latter are calculated to establish statistically-based bounds on the basic…
We present analytic gradients and derivative couplings for the simplest possible multireference configuration interaction method, CIS-1D, an electronic structure ansatz that includes all single excitations and one lone double excitation on…
We consider a Hamiltonian system made of $N$ classical particles moving in two dimensions, coupled via an {\it infinite-range interaction} gauged by a parameter $A$. This system shows a low energy phase with most of the particles trapped in…
Quantum-selected configuration interaction (QSCI) utilizes an input quantum state on a quantum device to select important bases (electron configurations in quantum chemistry) that define a subspace in which to diagonalize a target…
To enrich and enhance the diversity of the \textsc{quest} database of highly-accurate excitation energies [\href{https://doi.org/10.1002/wcms.1517}{V\'eril \textit{et al.}, \textit{WIREs Comput.~Mol.~Sci.}~\textbf{11}, e1517 (2021)}], we…
Two-level atoms interacting with a one mode cavity field at zero temperature have order parameters which reflect the presence of a quantum phase transition at a critical value of the atom-cavity coupling strength. Two popular examples are…
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…
A variational Monte Carlo method is used to generate sets of orthogonal trial functions, Psi_T(J^pi,T), for given quantum numbers in various light p-shell nuclei. These Psi_T are then used as input to Green's function Monte Carlo…
The mean-field approximation predicts pairing and shape phase transitions in nuclei as a function of temperature or excitation energy. However, in the finite nucleus the singularities of these phase transitions are smoothed out by quantal…