Related papers: Excited State Specific Multi-Slater Jastrow Wave F…
We propose an excited-state molecular dynamics simulation method based on variational quantum algorithms at a computational cost comparable to that of ground-state simulations. We utilize the feature that excited states can be obtained as…
The Generalized Slater-Jastrow trial functional is a modification of the Slater-Jastrow functional where, effectively, the argument of the Jastrow factor can be momentum dependent. The associated Euler equations, which provide an…
We examine applicability of the valence bond basis correlator product state ansatz, equivalent to the restricted Boltzmann machine quantum artificial neural network ansatz, and variational Monte Carlo method for direct optimization of…
We investigate the performance of a class of compact and systematically improvable Jastrow-Slater wave functions for the efficient and accurate computation of structural properties, where the determinantal component is expanded with a…
We present a coupled cluster method (CCM) with optimized excitation operators. The efficiency comes from a parameterized form of excitation operators. The parameters are found by variational optimization procedure. The resultant number of…
We show that a simple correlated wave function, obtained by applying a Jastrow correlation term to an Antisymmetrized Geminal Power (AGP), based upon singlet pairs between electrons, is particularly suited for describing the electronic…
We show that, as in Hartree Fock theory, the orbitals for excited state mean field theory can be optimized via a self-consistent one-electron equation in which electron-electron repulsion is accounted for through mean field operators. In…
We demonstrate that a broad class of excited state variational principles is not size consistent. In light of this difficulty, we develop and test an approach to excited state optimization that transforms between variational principles in…
While configuration interaction singles (CIS) provides a computationally efficient description of excited states, it systematically overestimates excitation energies and performs poorly for strongly correlated systems, partly due to the…
We describe a new scheme for optimizing many-electron trial wave functions by minimizing the unreweighted variance of the energy using stochastic integration and correlated-sampling techniques. The scheme is restricted to parameters that…
We present an advanced $\textit{ab initio}$ quantum Monte Carlo (QMC) calculation of the ground state of undoped CaCuO$_2$. We extend the traditional single-determinant Slater-Jastrow approach to include multi-determinant wave functions,…
We derive exact expressions for effective elastodynamic properties of two-phase composites in the long-wavelength (quasistatic) regime via homogenized constitutive relations that are local in space. This is accomplished by extending the…
Fragmentation methods applied to multireference wave functions constitute a road towards the application of highly accurate ab initio wave function calculations to large molecules and solids. However, it is important for reproducibility and…
We present a modification of the $\Delta$SCF method of calculating energies of excited states, in order to make it applicable to resonance calculations of molecules adsorbed on metal surfaces, where the molecular orbitals are highly…
Highly flexible Jastrow factors have found significant use in stochastic electronic structure methods such as variational Monte Carlo (VMC) and diffusion Monte Carlo, as well as in quantum chemical transcorrelated (TC) approaches, which…
We study the corrections of first order electromagnetic excitation due to higher order electromagnetic interactions. An effective operator is introduced which takes these effects into account in the sudden approximation. Evaluating the…
We propose a variational perturbation method based on the observation that eigenvalues of each parity sector of both the anharmonic and double-well oscillators are approximately equi-distanced. The generalized deformed algebra satisfied by…
We derive precursors of extreme dissipation events in a turbulent channel flow. Using a recently developed method that combines dynamics and statistics for the underlying attractor, we extract a characteristic state that precedes…
Quantum annealing has been demonstrated with superconducting qubits. Such a quantum annealer has been used to solve combinatorial optimization problems. Moreover, it serves as a quantum simulator for investigating the properties of quantum…
In this paper, an improvement has been made on the variation after projection (VAP) method, which is crucial in the calculations of high-spin states. It turns out that, the form of the trial VAP wave function with spin $J$ can be simplified…