相关论文: Beyond Walkers in Stochastic Quantum Chemistry: Re…

In this work we present a detailed study of the Fermion Monte Carlo algorithm (FMC), a recently proposed stochastic method for calculating fermionic ground-state energies [M.H. Kalos and F. Pederiva, Phys. Rev. Lett. vol. 85, 3547 (2000)].…

Quantum computers are appealing for their ability to solve some tasks much faster than their classical counterparts. It was shown in [Aspuru-Guzik et al., Science 309, 1704 (2005)] that they, if available, would be able to perform the full…

We investigate the optimization of flexible tailored real-space Jastrow factors for use in the transcorrelated (TC) method in combination with highly accurate quantum chemistry methods such as initiator full configuration interaction…

Fractional cumulative residual inaccuracy (FCRI) measure allows to determine regions of discrepancy between systems, depending on their respective fractional and chaotic map parameters. Most of the theoretical results and applications…

The inherently high computational cost of iterative self-consistent-field (SCF) methods proves to be a critical issue delaying visual and haptic feedback in real-time quantum chemistry. In this work, we introduce two schemes for SCF…

Errors are arguably the most pressing challenge impeding practical applications of quantum computers, which has instigated vigorous research on the development of quantum error mitigation (QEM) techniques. Existing QEM methods suppress…

We present a new method for the optimization of large configuration interaction (CI) expansions in the quantum Monte Carlo (QMC) framework. The central idea here is to replace the non-orthogonal variational optimization of CI coefficients…

The Full Configuration Interaction Quantum Monte Carlo (FCIQMC) method has proved able to provide near-exact solutions to the electronic Schr\"odinger equation within a finite orbital basis set, without relying on an expansion about a…

We present a quantum algorithm for the simulation of molecular systems that is asymptotically more efficient than all previous algorithms in the literature in terms of the main problem parameters. As in previous work [Babbush et al., New…

A new approach is presented to improve the performance of semiempirical quantum mechanical (SQM) methods in the description of noncovalent interactions. To show the strategy, the PM6 Hamiltonian was selected, although, in general, the…

Full-counting statistics (FCS) provides a powerful framework to access the statistical information of a system from the characteristic function. However, applications of FCS for generic interacting quantum systems often be hindered by the…

We present a perturbative correction within initiator full configuration interaction quantum Monte Carlo (i-FCIQMC). In the existing i-FCIQMC algorithm, a significant number of spawned walkers are discarded due to the initiator criteria.…

We introduce a quantity called the free mutual information (FMI), adapted from concepts in free probability theory, as a new physical measure of quantum chaos. This quantity captures the spreading of a time-evolved operator in the space of…

State preparation protocols ideally require as minimal operations as possible, in order to be implemented in near-term, potentially noisy quantum devices. Motivated by long range interactions (LRIs) intrinsic to many present-day…

The recently proposed many-body expanded full configuration interaction (MBE-FCI) method is extended to excited states and static first-order properties different from total, ground state correlation energies. Results are presented for…

Renormalization group procedure for effective particles is applied to the model quantum theory of free fermions to which one adds an interaction in the form of a mass mixing term. If one used a standard approach based on the instant form of…

We briefly review the principles, mathematical bases, numerical shortcuts and applications of fast random walk (FRW) algorithms. This Monte Carlo technique allows one to simulate individual trajectories of diffusing particles in order to…

We explore the use of the stochastic resolution-of-the-identity (sRI) with the phaseless auxiliary-field quantum Monte Carlo (ph-AFQMC) method. sRI is combined with four existing local energy evaluation strategies in ph-AFQMC, namely (1)…

Quantum Monte Carlo (QMC) methods are some of the most accurate methods for simulating correlated electronic systems. We investigate the compatibility, strengths and weaknesses of two such methods, namely, diffusion Monte Carlo (DMC) and…

We present NECI, a state-of-the-art implementation of the Full Configuration Interaction Quantum Monte Carlo algorithm, a method based on a stochastic application of the Hamiltonian matrix on a sparse sampling of the wave function. The…