Related papers: Selected non-orthogonal configuration interaction …
Electronic resonances are metastable states that can decay by electron loss. They are ubiquitous across various fields of science, such as chemistry, physics, and biology. However, current theoretical and computational models for resonances…
Selected configuration interaction (SCI) methods, when complemented with a second-order perturbative correction, provide near full configuration interaction (FCI) quality energies with only a small fraction of the Slater determinants of the…
The idea of the out-of-time-order correlator (OTOC) has recently emerged in the study of both condensed matter systems and gravitational systems. It not only plays a key role in investigating the holographic duality between a strongly…
Sinusoidal excitation is particularly popular for testing structures in the nonlinear regime. Due to the nonlinear behavior and the inevitable feedback of the structure on the exciter, higher harmonics in the applied excitation are…
A new method that accurately describes strongly correlated states and captures dynamical correlation is presented. It is derived as a modification of coupled-cluster theory with single and double excitations (CCSD) through consideration of…
This work develops and illustrates a new method of calculating "chemically accurate" electronic wavefunctions (and energies) via a truncated full configuration interaction (CI) procedure which arguably circumvents the large matrix…
In computational chemistry of molecular materials, strong static correlation effects appear when electronic states, often involving the ground state, become quasi-degenerate, as occurs, for example, in bond-breaking processes. Such…
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 observation of coherent elastic neutrino nucleus scattering has opened the window to many physics opportunities. This process has been measured by the COHERENT Collaboration using two different targets, first CsI and then argon.…
Spatially correlated noise (SCN), i.e. the thermal noise that affects neighbouring particles in a similar manner, is ubiquitous in soft matter systems. In this work, we apply the over-damped SCN-driven Langevin equations as an effective,…
We propose a size-consistent generalization of the recently developed spin-extended configuration interaction with singles and doubles (ECISD), where a CI wave function is explicitly spin-projected. The size-consistent effect is effectively…
An accurate description of electron correlation is one of the most challenging problems in quantum chemistry. The exact electron correlation can be obtained by means of full configuration interaction (FCI). A simple strategy for…
The computationally expensive evaluation and storage of high-rank reduced density matrices (RDMs) has been the bottleneck in the calculation of dynamic correlation for multireference wave functions in large active spaces. We present a…
It has recently been shown that the SOiCI approach [J. Phys.: Condens. Matter 34 (2022) 224007], in conjunction with the spin-separated exact two-component relativistic Hamiltonian, can provide very accurate fine structures of systems…
We study the complementarity between accelerator and reactor coherent elastic neutrino-nucleus elastic scattering (CE$\nu$NS) experiments for constraining new physics in the form of non-standard neutrino interactions (NSI). Firstly,…
A system of ${N_{osc}}$ charged oscillators interacting with the electromagnetic field, spatially confined in a 3D lattice of sub-wavelength dimension, can condense into a superradiant coherent state if appropriate density and frequency…
Double-dot exchange-only qubit represents a promising compromise between high speed and simple fabrication in solid-state implementations. A couple of interacting double-dot exchange-only qubits, each composed by three electrons distributed…
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…
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…
Accurate calculations of strongly correlated materials remain a formidable challenge in condensed matter physics, particularly due to the computational demand of conventional methods. This paper presents an efficient solver for dynamical…