相关论文: State-averaged Monte Carlo configuration interacti…
We present an implementation and benchmark of new approximations in multireference algebraic diagrammatic construction theory for simulations of neutral electronic excitations and UV/Vis spectra of strongly correlated molecular systems…
A new database of collisional rate coefficients for transitions between the rotational states of H$_2$O collided with H$_2$ background gas is developed. The goal is to expand over the other existing databases in terms of the rotational…
We investigate the use of different variational principles in quantum Monte Carlo, namely energy and variance minimization, prompted by the interest in the robust and accurate estimate of electronic excited states. For two prototypical,…
We present an approach to combining selected configuration interaction (SCI) and initiator full configuration interaction quantum Monte Carlo (i-FCIQMC). In the current i-FCIQMC scheme, the space of initiators is chosen dynamically by a…
Low-energy electron impact excitations of S_2 molecules are studied using the fixed-bond R-matrix method based on state-averaged complete active space SCF orbitals. Integral cross sections are calculated for elastic electron collision as…
State-specific complete active space self-consistent field (SS-CASSCF) theory has emerged as a promising route to accurately predict electronically excited energy surfaces away from molecular equilibria. However, its accuracy and…
We present path integral Monte Carlo simulation results for the equation of state of solid parahydrogen between $ 0.024 \, {\r{A}}^{-3} $ and $ 0.1 \, {\r{A}}^{-3} $ at $ T = 4.2 \, $ K. The simulations are performed using non-additive…
Conical intersections (CIs) are pivotal in many photochemical processes. Traditional quantum chemistry methods, such as the state-average multi-configurational methods, face computational hurdles in solving the electronic Schr\"odinger…
Full Configuration Interaction Quantum Monte Carlo (FCIQMC) has been effectively applied to very large configuration interaction (CI) problems, and was recently adapted for use as an active space solver and combined with orbital…
We optically probe the spectrum of ground and excited state transitions of an individual, electrically tunable self-assembled quantum dot molecule. Photocurrent absorption measurements show that the spatially direct neutral exciton…
By performing a stochastic dynamic in a space of Slater determinants, the Full Configuration Interaction Quantum Monte Carlo (FCIQMC) method has been able to obtain energies which are essentially free from systematic error to the basis set…
Coupled cluster theory in the standard formulation is unable to correctly describe conical intersections among states of the same symmetry. This limitation has restricted the practical application of an otherwise highly accurate electronic…
We investigate the molecular geometries of the ground state and the minimal energy conical intersections (MECIs) between the ground and first excited states of the models for the retinal protonated Schiff base in the gas phase using the…
The interaction and exchange-correlation contributions to the ground-state energy of an arbitrary many-electron system can be obtained from a spherical average of the wavevector-dependent diagonal structure factor (SF). We model the…
The computation of excited electronic states with commonly employed (approximate) methods is challenging, typically yielding states of lower quality than the corresponding ground state for a higher computational cost. In this work, we…
Motivated by the realization of hard-wall boundary conditions in experiments with ultracold atoms, we investigate the ground-state properties of spin-1/2 fermions with attractive interactions in a one-dimensional box. We use lattice Monte…
We present a mean field theory for excited states that is broadly analogous to ground state Hartree-Fock theory. Like Hartree-Fock, our approach is deterministic, state-specific, applies a variational principle to a minimally correlated…
We report the spectroscopy of the 14 lowest excited electronic states in the radioactive molecule radium monofluoride (RaF). The observed excitation energies are compared with fully relativistic state-of-the-art Fock-space coupled cluster…
Molecules that have been suggested to violate the Hund's rule, having a first excited singlet state (S$_1$) energetically below the triplet state (T$_1$), are rare. Yet, they hold the promise to be efficient light emitters. Their…
Using mean-field theory for the Bardeen-Cooper-Schriefer (BCS) to the Bose-Einstein condensate (BEC) crossover we investigate the ground state thermodynamic properties of an interacting homogeneous Fermi gas. The interatomic interactions…