Related papers: State-averaged Monte Carlo configuration interacti…

We present a hybrid quantum-classical Green's function Monte Carlo (GFMC) algorithm for estimating the excited states of the nuclear shell model. The conventional GFMC method, widely used to find the ground state of a quantum many-body…

Conical intersections serve as critical gateways in photochemical reactions, enabling rapid nonradiative transitions between potential energy surfaces that underpin fundamental processes such as photosynthesis or vision. Their calculation…

We introduce coupled-cluster (CC) theory for the numerical study of the normal state of two-component, dilute Fermi gases with attractive, short-range interactions at zero temperature. We focus on CC theory with double excitations (CCD) and…

We present an excited-state-specific coupled-cluster approach in which both the molecular orbitals and cluster amplitudes are optimized for an individual excited state. The theory is formulated via a pseudoprojection of the traditional…

We combine recent advances in excited state variational principles, fast multi-Slater Jastrow methods, and selective configuration interaction to create multi-Slater Jastrow wave function approximations that are optimized for individual…

A spin-imbalanced Fermi gas with an attractive contact interaction forms a superconducting state whose underlying components are superpositions of Cooper pairs that share minority-spin fermions. This superconducting state includes…

In connection with recent experiments on excitation in which Mott insulators change to conductors, we study the properties of excited states beyond the Mott gap as quasi-stationary states for a two-dimensional Hubbard (t-t'-U) model at half…

We present a new method for modeling electronically excited states that overcomes a key failing of linear response theory by allowing the underlying ground state ansatz to relax in the presence of an excitation. The method is variational,…

Particle Markov Chain Monte Carlo (PMCMC) is a general computational approach to Bayesian inference for general state space models. Our article scales up PMCMC in terms of the number of observations and parameters by generating the…

Normal states of the attractive Hubbard model, especially in two dimension, are studied in the light of a transition from a Fermi liquid to an insulating or gapped state. A series of variational Monte Carlo calculations with better…

A recently developed Quantum Monte Carlo algorithm based on the stochastic evolution of Hartree-Fock states has been applied to compute the static correlation functions of a one-dimensional model of attractively interacting two component…

Quantiles and expected shortfalls are usually used to measure risks of stochastic systems, which are often estimated by Monte Carlo methods. This paper focuses on the use of quasi-Monte Carlo (QMC) method, whose convergence rate is…

In the two-component Fermi gas with a contact interaction, a pseudogap regime can exist at temperatures between the superfluid critical temperature $T_c$ and a temperature $T^* > T_c$. This regime is characterized by pairing correlations…

We present a computational framework to identify Hamiltonians of interacting quantum many-body systems that host non-ergodic excited states. We combine quantum Monte Carlo simulations with the recently proposed eigenstate-to-Hamiltonian…

To analyze quantum many-body Hamiltonians, recently, machine learning techniques have been shown to be quite useful and powerful. However, the applicability of such machine learning solvers is still limited. Here, we propose schemes that…

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…

We give a prescription for finding optimized correlation functions for the extraction of the gap to the first excited state within quantum Monte Carlo simulations. We demonstrate that optimized correlation functions provide a more accurate…

Problems in quantum chemical simulations, especially achieving accurate excited-state potential energy surfaces, are among the primary applications to achieve quantum utility. On near-term quantum hardware, variants of the variational…

Monte Carlo techniques have been widely employed in statistical physics as well as in quantum theory in the Lagrangian formulation. However, in the conventional approach, it is extremely difficult to compute the excited states. Here we…

Variational calculations of excited electronic states are carried out by finding saddle points on the surface that describes how the energy of the system varies as a function of the electronic degrees of freedom. This approach has several…