Related papers: Natural Orbital Non-Orthogonal Configuration Inter…
The science of Human-Computer Interaction (HCI) is populated by isolated empirical findings, often tied to specific technologies, designs, and tasks. This situation probably lies in observing the wrong object of study, that is to say,…
The near-exact iCIPT2 approach for strongly correlated systems of electrons, which stems from the combination of iterative configuration interaction (iCI, an exact solver of full CI) with configuration selection for static correlation and…
We present a quantum-classical hybrid algorithm for calculating the ground state and its energy of the quantum many-body Hamiltonian by proposing an adaptive construction of a quantum state for the quantum-selected configuration interaction…
An externally corrected coupled cluster (CC) method, where an adaptive configuration interaction (ACI) wave function provides the external cluster amplitudes, named ACI-CC, is presented. By exploiting the connection between configuration…
A new paradigm to support the communication among modules dynamically placed on a reconfigurable device at run-time is presented. Based on the network on chip (NoC) infrastructure, we developed a dynamic communication infrastructure as well…
Directly switching optical signals outperforms conventional optoelectronic hardware in terms of cost, latency, and energy efficiency, and is expected to address the growing demand for data node capacity driven by the development of machine…
Coherent states have been increasingly considered in optical quantum communications (OQCs). With the inherent non-orthogonality of coherent states, non-orthogonal multiple-access (NOMA) naturally lends itself to the implementation of…
Recently, a new distributed implementation of the full configuration interaction (FCI) method has been reported [Gao et al. J. Chem Theory Comput. 2024, 20, 1185]. Thanks to a hybrid parallelization scheme, the authors were able to compute…
We introduce the pCI software package for high-precision atomic structure calculations. The standard method of calculation is based on the configuration interaction (CI) method to describe valence correlations, but can be extended to attain…
The choice of molecular orbitals is decisive in configuration interaction calculations. In this letter, a democratic description of the ground and excited states follows an orthogonally constrained orbitals optimization to produce…
We introduce a new procedure for iterative selection of determinant spaces capable of describing highly correlated systems. This adaptive configuration interaction (ACI) determines an optimal basis by an iterative procedure in which the…
Immersion and Invariance is a technique for the design of stabilizing and adaptive controllers and state observers for nonlinear systems. In all these applications the problem considered is the stabilization of equilibrium points. Motivated…
Natural orbital functional (NOF) theory offers a promising approach for studying strongly correlated systems at an affordable computational cost, with an accuracy comparable to highly demanding wavefunction-based methods. However, its…
We present the concept, derivation, and implementation of dynamical configuration interaction, a quantum embedding theory that combines Green's function methodology with the many-body wave function. In a strongly-correlated active space, we…
We study the collective behavior of nonequilibrium systems subject to an external field with a dynamics characterized by the existence of non-interacting states. Aiming at exploring the generality of the results, we consider two types of…
[Background] Single-reference density functional theory is very successful in reproducing bulk nuclear properties like binding energies, radii, or quadrupole moments throughout the entire periodic table. Its extension to the multi-reference…
Sensing in the presence of environmental noise is a problem of increasing practical interest. In a master equation description, where the state of the environment is unobserved, the effect of signal and noise is described by system…
We present a perspective on what the future holds for full configuration interaction (FCI) theory, with an emphasis on conceptual rather than technical details. Upon revisiting the early history of FCI, a number of its key contemporary…
Based on a positive semidefinite operator technique, exact ground states are deduced for the non-integrable conducting polymers possessing pentagon type of unit cell. The study is done in the presence of many-body spin-orbit interaction…
We propose quantum-selected configuration interaction (QSCI), a class of hybrid quantum-classical algorithms for calculating the ground- and excited-state energies of many-electron Hamiltonians on noisy quantum devices. Suppose that an…