Related papers: Improved Fast Randomized Iteration Approach to Ful…
The entanglement entropy probing novel phases and phase transitions numerically via quantum Monte Carlo has made great achievements in large-scale interacting spin/boson systems. In contrast, the numerical exploration in interacting fermion…
By considering momentum transfer in the Fermi constraint procedure, the stability of the initial nuclei and fragments produced in heavy-ion collisions can be further improved in the quantum molecular dynamics simulations. The case of the…
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…
Quantum sensors driven into the quantum chaotic regime can have dramatically enhanced sensitivity, which, however, depends intricately on the details of the underlying classical phase space. Here, we develop an accurate semiclassical…
We apply a stochastic resolution of identity approximation (sRI) to the CC2 method for excitation energy calculations. A set of stochastic orbitals are employed to decouple the crucial 4-index electron repulsion integrals and optimize the…
Rational approximation of fractional order (FO) differ-integrators via Continued Fraction Expansion (CFE) is a well known technique. In this paper, the nominal structures of various generating functions are optimized using Genetic Algorithm…
We present developments in the calculation of reduced density matrices (RDMs) in the full configuration interaction quantum Monte Carlo (FCIQMC) method. An efficient scheme is described to allow storage of RDMs across distributed memory,…
We show that Full Configuration Interaction Quantum Monte Carlo (FCIQMC) is a Markov Chain in its present form. We construct the Markov matrix of FCIQMC for a two determinant system and hence compute the stationary distribution. These…
A novel unconstrained optimization model named weighted trace-penalty minimization (WTPM) is proposed to address the extreme eigenvalue problem arising from the Full Configuration Interaction (FCI) method. Theoretical analysis shows that…
A procedure is proposed which accounts for final state interaction corrections for near threshold meson production in nucleon-nucleon scattering. In analogy with the Watson-Migdal approximation, it is shown that in the limit of extremely…
We develop a multi-threaded parallel coordinate descent full configuration interaction algorithm (mCDFCI), for the electronic structure ground-state calculation in the configuration interaction framework. The FCI problem is reformulated as…
The frequency-domain approach (FDA) to transient analysis of the boundary element method, although is appealing for engineering applications, is computationally expensive. This paper proposes a novel adaptive frequency sampling (AFS)…
We present new high order approximations schemes for the Cox-Ingersoll-Ross (CIR) process that are obtained by using a recent technique developed by Alfonsi and Bally (2021) for the approximation of semigroups. The idea consists in using a…
Quantum computing promises to revolutionize many-body simulations for quantum chemistry, but its potential is constrained by limited qubits and noise in current devices. In this work, we introduce the Lossy Quantum Selected Configuration…
Addressing both dynamic and static correlation accurately is a primary goal in electronic structure theory. Non-orthogonal configuration interaction (NOCI) is a versatile tool for treating static correlation, offering chemical insights by…
In this article we study examples of systematic biases that can occur in quantum Monte Carlo methods due to the accumulation of non-linear expectation values, and approaches by which these errors can be corrected. We begin with a study of…
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…
In this study, we extend the multicomponent heat-bath configuration interaction (HCI) method to excited states. Previous multicomponent HCI studies have been performed using only the variational stage of the HCI algorithm as they have…
This paper presents a novel approach for estimating the modes of an observed non-stationary mixture signal. A link is first established between the short-time Fourier transform and the sparse sampling theory, where the observations are…
In the paper we describe the modification of self-consistent harmonic approximation for quantum S=1 systems. This method has a number of advantages in comparison with usual SCHA. We apply the method to two-dimensional ferromagnets with…