Related papers: Excited State Specific Multi-Slater Jastrow Wave F…
We compute the spectrum of excited nucleons using the anisotropic Wilson lattice with two flavors of dynamical fermions. Using optimized sets of operators which transform irreducibly under the octahedral group, matrices of correlation…
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…
Rydberg excited states of molecules pose a challenge for electronic structure calculations because of their highly diffuse electron distribution. Even large and elaborate atomic basis sets tend to underrepresent the long-range tail, overly…
A quantum Monte Carlo method of determining Jastrow-Slater wave functions for which the energy is stationary with respect to variations in the single-particle orbitals is presented. A potential is determined by a least-squares fitting of…
We introduce a new variant of the complete active space second-order perturbation theory (CASPT2) method that performs similarly to multistate CASPT2 (MS-CASPT2) in regions of the potential energy surface where the electronic states are…
The one-dimensional t-J model is investigated by the variational Monte Carlo method. A variational wave function based on the Bethe ansatz solution is newly proposed, where the spin-charge separation is realized, and a long-range…
The modified local spin density functional and the related local potential for excited states is tested by employing the ionization potential theorem. The functional is constructed by splitting $k$-space. Since its functional derivative…
The performance of time-independent, orbital optimized calculations of excited states is assessed with respect to charge transfer excitations in organic molecules in comparison to the linear-response time-dependent density functional theory…
We study the accuracy of analytical wave function based many-body methods derived by energy minimization of a Jastrow-Feenberg ansatz for electrons (`Fermi hypernetted chain / Euler Lagrange' approach). Approximations to avoid the…
It is shown that the standard methods of computing excited states in truncated spaces must yield wave functions that, beyond truncation, are in principle veered away from the exact, and a remedy is demonstrated via a presented functional,…
We show that Jastrow-Slater wave functions, in which a density-density Jastrow factor is applied onto an uncorrelated fermionic state, may possess long-range order even when all symmetries are preserved in the wave function. This fact is…
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…
Excited-state contamination remains one of the leading sources of systematic uncertainty in the precise determination of hadron structure observables from lattice QCD. In this work, I present a general mechanism, motivated by meson…
Neural-network wave functions in Variational Monte Carlo (VMC) have achieved great success in accurately representing both ground and excited states. However, achieving sufficient numerical accuracy in state overlaps requires increasing the…
Large-scale calculation based on the multi-configuration Skyrme density functional theory is performed for the light N=Z even-even nucleus, 12C. Stochastic procedures and the imaginary-time evolution are utilized to prepare many Slater…
Elucidation of the mechanism for optical spin initialization of point defects in solids in the context of quantum applications requires an accurate description of the excited electronic states involved. While variational density functional…
In the `Many Interacting Worlds' (MIW) discrete Hamiltonian system approximation of Schr\"odinger's wave equation, introduced in \cite{hall_2014}, convergence of ground states to the Normal ground state of the quantum harmonic oscillator,…
Variational wave functions containing electronic pairing and suppressed charge fluctuations (i.e., projected BCS states) have been proposed as the paradigm for disordered magnetic systems (including spin liquids). Here we discuss the…
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,…
An equation of motion formalism for excited states in variational Monte Carlo is derived and a pilot implementation for the Jastrow-modified antisymmetric geminal power is tested. In single excitations across a range of small molecules,…