Related papers: Accurate full configuration interaction correlatio…
Using the homogeneous electron gas (HEG) as a model, we investigate the sources of error in the `initiator' adaptation to Full Configuration Interaction Quantum Monte Carlo (i-FCIQMC), with a view to accelerating convergence. In particular…
We perform a detailed analysis of a theoretically motivated dark energy quintessence model which interacts with the dark matter sector of the universe. Utilising the current observational datasets from the Cosmic Microwave Background,…
Precise characterization of a hyperfine interaction is a prerequisite for high fidelity manipulations of electron and nuclear spins belonging to a hybrid qubit register in diamond. Here, we demonstrate a novel scheme for determining a…
We calculate the renormalized effective 2-, 3-, and 4-body interactions for N neutral ultracold bosons in the ground state of an isotropic harmonic trap, assuming 2-body interactions modeled with the combination of a zero-range and…
We present a comprehensive theoretical study of the physical phenomena that determine the relative energies of the three of the lowest electronic states of each of the square-planar copper complexes $\cucl$, $\cunh$ and $\cuwater$, and…
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…
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…
In this work we investigate the performance of a recently proposed transcorrelated (TC) approach based on a single-parameter correlation factor [JCP, 154, 8, 2021] for systems involving more than two electrons. The benefit of such an…
We analyze the accuracy of BCS-based approximations for calculating correlation energies and odd-even energy differences in 2-component fermionic systems with a small number of pairs. The analysis is focused on comparing BCS and projected…
We investigate the effective interaction between Cooper-pair molecules in the st rong-coupling BEC regime of a superfluid Fermi gas with a Feshbach resonance. Our work uses a path integral formulation and a renormalization group (RG) analy…
The spectroscopic properties of the odd-odd isotopes $^{124-132}$Cs have been studied within the interacting boson-fermion-fermion model based on the Gogny-D1M energy density functional framework. Major ingredients to build the interacting…
The coherent behavior of the single electron and single nuclear spins of a defect center in diamond and a 13C nucleus in its vicinity, respectively, are investigated. The energy levels associated with the hyperfine coupling of the electron…
Simulating entangled atoms is a prerequisite to modeling quantum materials and remains an outstanding challenge for theory. I introduce a correlated wavefunction approach capable of simulating large entangled systems, and demonstrate its…
A new approach is proposed to assess the reliability of the truncated wavefunction methods by estimating the deviation from the full configuration interaction (FCI) wavefunction. While typical multireference diagnostics compare some derived…
We study the full counting statistics (FCS) of quantum gases in samples of thousands of interacting bosons, detected atom-by-atom after a long free-fall expansion. In this far-field configuration, the FCS reveals the many-body coherence…
Atomic Fermi gases provide an ideal platform for studying the pairing and superfluid physics, using a Feshbach resonance between closed channel molecular states and open channel scattering states. Of particular interest is the strongly…
We have developed and benchmarked a new extended basis set for explicitly correlated calculations, namely cc-pV5Z-F12. It is offered in two variants, cc-pV5Z-F12 and cc- pV5Z-F12(rev2), the latter of which has additional basis functions on…
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…
Recently the leading order of the correlation energy of a Fermi gas in a coupled mean-field and semiclassical scaling regime has been derived, under the assumption of an interaction potential with a small norm and with compact support in…
We have performed systematic large-scale all-electron correlated calculations on boron clusters B$_{n}$(n=2--5), to study their linear optical absorption spectra. Several possible isomers of each cluster were considered, and their…