Related papers: A State-Specific Iterative Decoupling Scheme Based…
We apply the Lang-Firsov (LF) transformation to electron-boson coupled Hamiltonians and variationally optimize the transformation parameters and molecular orbital coefficients to determine the ground state. M\o{}ller-Plesset (MP-$n$, with…
Energy-based fragmentation methods approximate the potential energy of a molecular system as a sum of contribution terms built from the energies of particular subsystems. Some such methods reduce to truncations of the many-body expansion…
We propose an extension of Wenzel-Kramers-Brillouin (WKB) approximation for solving the Schr\"odinger equation. A set of coupled differential equations is obtained by considering an ansatz of the wave function with an auxiliary condition on…
A reliable and efficient computation of the entire single-particle spectrum of correlated molecules is an outstanding challenge in the field of quantum chemistry, with standard density functional theory approaches often giving an inadequate…
In this paper, we investigate a large-scale stochastic system with bilinear drift and linear diffusion term. Such high dimensional systems appear for example when discretizing a stochastic partial differential equations in space. We study a…
A procedure for calculation of rotation-vibration states of medium sized molecules is presented. It combines the advantages of variational calculations and perturbation theory. The vibrational problem is solved by diagonalizing a…
For quantum systems with competing potentials, the conventional perturbation theory often yields an asymptotic series and the subsequent numerical outcome becomes uncertain. To tackle such kind of problems, we develop a general solution…
We propose a scheme of multipartite entanglement distillation driven by a complementary pair of stabilizer measurements, to distill directly a wider range of states beyond the stabilizer code states (such as the Greenberger-Horne-Zeilinger…
We develop a cubic scaling approach to excited-state-specific second order perturbation theory in which the completeness of a local correlation treatment is carefully matched between the ground and excited state. With this matching, the…
We present an automatic, high-order accurate, and adaptive Brillouin zone integration algorithm for the calculation of the optical conductivity with a non-zero but small broadening factor $\eta$, focusing on the case in which a Hamiltonian…
Spectroscopic techniques are very essential tools in studying electronic structures, spectroscopic constants and energetic properties of diatomic molecules. These techniques are also required for parametrization of new method based on…
The present paper introduces a new multi-reference perturbation approach developed at second order, based on a Jeziorsky-Mokhorst expansion using individual Slater determinants as perturbers. Thanks to this choice of perturbers, an…
We introduce a novel Bayesian phase estimation technique based on adaptive grid refinement method. This method automatically chooses the number particles needed for accurate phase estimation using grid refinement and cell merging strategies…
In this paper, we propose a variational Lagrangian scheme for a modified phase-field model, which can compute the equilibrium states for the original Allen-Cahn type model. Our discretization is based on a prescribed energy-dissipation law…
Ionization, excitation, and de-excitation to the ground state is studied theoretically for the first excited singlet state B $^1\Sigma_u^+$ of H$_2$ exposed to intense laser fields with photon energies in between about 3 eV and 13 eV. A…
We present a technique for the dissipative preparation of highly entangled multiparticle states of atoms coupled to common oscillator modes. By combining local spontaneous emission with coherent couplings we engineer many-body dissipation…
We present a systematic approach for the semiclassical treatment of many-body dynamics of interacting, open spin systems. Our approach overcomes some of the shortcomings of the recently developed discrete truncated Wigner approximation…
Relying on the redefined vacuum state approach, and based on one-particle three-loop Feynman diagrams, partial third-order interelectronic corrections to the valence electron energy shift are investigated in Li-like ions. The idea is to…
In this paper we present a perturbative procedure that allows one to numerically solve diffusive non-Markovian Stochastic Schr\"odinger equations, for a wide range of memory functions. To illustrate this procedure numerical results are…
We extend our hybrid linear-method/accelerated-descent variational Monte Carlo optimization approach to excited states and investigate its efficacy in double excitations. In addition to showing a superior statistical efficiency when…