Related papers: Incremental Treatments of the Full Configuration I…
We present efficient algorithms for using selected configuration interaction (sCI) trial wave functions in phaseless auxiliary field quantum Monte Carlo (ph-AFQMC). These advancements, geared towards optimizing computational performance for…
We report no-core solutions for properties of light nuclei with three different approaches in order to assess the accuracy and convergence rates of each method. Full configuration interaction (FCI), Monte Carlo shell model (MCSM) and no…
We present a stable and systematically improvable quantum Monte Carlo (QMC) approach to calculating excited-state energies, which we implement using our fast randomized iteration method for the full configuration interaction problem…
In this paper we present a computational procedure that utilizes real-space grids to obtain high precision approximations of electrostatically confined few-electron states such as those that arise in gated semiconductor quantum dots. We use…
A comprehensive assessment of theoretical uncertainties defines an important frontier in nuclear structure research. Ideally, theory predictions include uncertainty estimates that take into account truncation effects from both the…
In common with many high-accuracy electronic structure methods, the initiator adaptation of full configuration interaction quantum Monte Carlo (i-FCIQMC) has difficulty treating realistic systems with large numbers of electrons. This…
Local electronic-structure methods in quantum chemistry operate on the ability to compress electron correlations more efficiently in a basis of spatially localized molecular orbitals than in a parent set of canonical orbitals. However, many…
An iterative configuration interaction (iCI)-based multiconfigurational self-consistent field (SCF) theory, iCISCF, is proposed to handle systems that require large complete active spaces (CAS). The success of iCISCF stems from three…
Human brains exhibit highly organized multiscale neurophysiological dynamics. Understanding those dynamic changes and the neuronal networks involved is critical for understanding how the brain functions in health and disease. Functional…
Following our recent work on the benzene molecule [\href{https://doi.org/10.1063/5.0027617}{J.~Chem.~Phys.~\textbf{153}, 176101 (2020)}], itself motivated by the blind challenge of Eriksen \textit{et al.}…
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…
A method to solve the Schr\"{o}dinger equation based on the use of constant particle-particle interaction potential surfaces is proposed. The many-body wave function is presented in configuration interaction form with coefficients -…
Finding the ground state of a fermionic Hamiltonian using quantum Monte Carlo is a very difficult problem, due to the Fermi sign problem. While still scaling exponentially, full configuration-interaction Monte Carlo (FCI-QMC) mitigates some…
In this work we propose a novel approach to solve the Schr\"{o}dinger equation which combines projection onto the ground state with a path-filtering truncation scheme. The resulting projector configuration interaction (PCI) approach…
Many-body perturbation theory is often formulated in terms of an expansion in the dressed instead of the bare Green's function, and in the screened instead of the bare Coulomb interaction. However, screening can be calculated on different…
In recent years many-body perturbation theory encountered a renaissance in the field of ab initio nuclear structure theory. In various applications it was shown that perturbation theory, including novel flavors of it, constitutes a useful…
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…
We study the many-body localization (MBL) transition in an 1D exactly solvable system with long-range hopping and quasiperiodic on-site potential introduced in Phys. Rev. Lett. 131, 186303 (2023). Unlike other disorder or quasiperiodic…
The existence of many-body mobility edges in closed quantum systems has been the focus of intense debate after the emergence of the description of the many-body localization phenomenon. Here we propose that this issue can be settled in…
In many-body theory it is often useful to renormalize short-distance, high-momentum components of an interaction via unitary transformations. Such transformations preserve the on-shell physical observables of the two-body system (mostly…