Related papers: Approaching the Full Configuration Interaction Gro…
Methods for correcting residual energy errors of configuration interaction (CI) calculations of molecules and other electronic systems are discussed based on the assumption that the energy defect can be mapped onto atomic regions. The…
Recent variational studies have demonstrated that the strongly correlated ground states of the fractional quantum Hall (FQH) effect can be captured using machine learning approaches starting from no prior knowledge of the underlying…
Over the course of the past few decades, the field of computational chemistry has managed to manifest itself as a key complement to more traditional lab-oriented chemistry. This is particularly true in the wake of the recent renaissance of…
Quantum-selected configuration interaction (QSCI) is a novel quantum-classical hybrid algorithm for quantum chemistry calculations. This method identifies electron configurations having large weights for the target state using quantum…
Feedback-based quantum algorithms have recently emerged as potential methods for approximating the ground states of Hamiltonians. One such algorithm, the feedback-based algorithm for quantum optimization (FALQON), is specifically designed…
Accurate solution of the many-electron problem including correlations remains intractable except for few-electron systems. Describing interacting electrons as a superposition of independent electron configurations results in an apparent…
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 introduce and benchmark a systematically improvable route for excited-state calculations, state-specific configuration interaction ($\Delta$CI), \alert{which is a particular realization of multiconfigurational self-consistent field and…
Stochastic gradient descent and other first-order variants, such as Adam and AdaGrad, are commonly used in the field of deep learning due to their computational efficiency and low-storage memory requirements. However, these methods do not…
We propose using the wave function generated by the quantum selected configuration interaction (QSCI) method as the trial wave function in phaseless auxiliary-field quantum Monte Carlo (ph-AFQMC). In the QSCI framework, electronic…
The analytic energy gradients with respect to nuclear motion are derived for natural orbital functional (NOF) theory. The resulting equations do not require to resort to linear-response theory, so the computation of NOF energy gradients is…
In this paper, we study the nuclear gradients of heat bath configuration interaction self-consistent field (HCISCF) wave functions and use them to optimize molecular geometries for various molecules. We show that the HCISCF nuclear…
High-precision atomic structure calculations require accurate modelling of electronic correlations typically addressed via the configuration interaction (CI) problem on a multiconfiguration wave function expansion. The latter can easily…
The screened quasi-relativistic potential is used for describing spin-orbit splitting in $^{3}P_{J}$ waves of quark-antiquark system. Fermi-Breit equation is solved numerically in configuration interaction approximation. This approximation…
Preparing the ground state of a given Hamiltonian and estimating its ground energy are important but computationally hard tasks. However, given some additional information, these problems can be solved efficiently on a quantum computer. We…
The Projected Configuration Interaction (PCI) method starts from a collection of mean-field wave functions, and builds up correlated wave functions of good symmetry. It relies on the Generator Coordinator Method (GCM) techniques, but it…
In the workflow of Full-Waveform Inversion (FWI), we often tune the parameters of the inversion to help us avoid cycle skipping and obtain high resolution models. For example, typically start by using objective functions that avoid cycle…
Analytic gradient routines are a desirable feature for quantum mechanical methods, allowing for efficient determination of equilibrium and transition state structures and several other molecular properties. In this work, we present…
We report on the findings of a blind challenge devoted to determining the frozen-core, full configuration interaction (FCI) ground state energy of the benzene molecule in a standard correlation-consistent basis set of double-$\zeta$…
A more reasonable trial ground state wave function is constructed for the relative motion of an interacting two-fermion system in a 1D harmonic potential. At the boundaries both the wave function and its first derivative are continuous and…