Related papers: Approaching the Full Configuration Interaction Gro…
We propose a simple iterative algorithm to construct the optimal multi-configuration approximation of an $N$-fermion wave function. That is, $M\geq N $ single-particle orbitals are sought iteratively so that the projection of the given wave…
We present explicit expressions for the central piece of a variational method developed by Shi et al. which extends variational wave functions that are efficiently computable on classical computers beyond mean-field to generalized Gaussian…
We devise a quasilinear quantum algorithm for generating an approximation for the ground state of a quantum field theory (QFT). Our quantum algorithm delivers a super-quadratic speedup over the state-of-the-art quantum algorithm for…
Selected configuration interaction (SCI) methods are currently enjoying a resurgence due to several recent developments which improve either the overall computational efficiency or the compactness of the resulting SCI vector. These recent…
We propose an inexact variable-metric proximal point algorithm to accelerate gradient-based optimization algorithms. The proposed scheme, called QNing can be notably applied to incremental first-order methods such as the stochastic…
The present work proposes to use density-functional theory (DFT) to correct for the basis-set error of wave-function theory (WFT). One of the key ideas developed here is to define a range-separation parameter which automatically adapts to a…
F.E. Harris has been a significant partner in our work on orbital-free density functional approximations for use in ab initio molecular dynamics. Here we mention briefly the essential progress on single-point functionals since our original…
Simulating entangled atoms is a prerequisite to modeling quantum materials and remains an outstanding challenge for theory. I introduce a correlated wavefunction approach capable of simulating large entangled systems, and demonstrate its…
The reconstruction of the neutrino energy is crucial in oscillation experiments that use interactions with nuclei to detect the neutrino. The common reconstruction procedure is based on the kinematics of the final-state lepton. The…
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…
Accurate computation of non-covalent, intermolecular interaction energies is important to understand various chemical phenomena, and quantum computers are anticipated to accelerate it. Although the state-of-the-art quantum computers are…
We present a wide-reaching revamp of the generalized many-body expanded full configuration interaction (MBE-FCI) method. First, we outline how to automatize the selection of reference active spaces whereby the inherent bias introduced…
Selected configuration interaction (SCI) methods have emerged as state-of-the-art methodologies for achieving high accuracy and generating benchmark reference data for ground and excited states in small molecular systems. However, their…
In this work, we report an algorithm that is able to tailor qubit interactions for individual variational quantum algorithm problems. Here, the algorithm leverages the unique ability of a neutral atom tweezer platform to realize arbitrary…
Finding the ground-state energy of molecules is an important and challenging computational problem for which quantum computing can potentially find efficient solutions. The variational quantum eigensolver (VQE) is a quantum algorithm that…
The quantitative reconstruction of sub-surface Earth properties from the propagation of waves follows an iterative minimization of a misfit functional. In marine seismic exploration, the observed data usually consist of measurements of the…
The Quantum Fisher information (QFI) quantifies the ultimate precision of estimating a parameter from a quantum state, and can be regarded as a reliability measure of a quantum system as a quantum sensor. However, estimation of the QFI for…
We consider stochastic zero-order optimization problems, which arise in settings from simulation optimization to reinforcement learning. We propose an adaptive sampling quasi-Newton method where we estimate the gradients of a stochastic…
The recent development of the density matrix renormalization group (DMRG) method in multireference quantum chemistry makes it practical to evaluate static correlation in a large active space, while dynamic correlation provides a critical…
In a recent work, we introduced the foundations of an orthogonally constrained complete active space self-consistent field (OC-CASSCF) framework that produces state-specific molecular orbitals for mutually orthogonal multiconfigurational…