Related papers: Configuration Interaction with Antisymmetrized Gem…
We present a new implementation of the hybrid antisymmetrized Coupled Channels (haCC) method in the framework of the tRecX [A. Scrinzi, Comp. Phys. Comm., 270:108146, 2022.]. The method represents atomic and molecular multi-electron…
We benchmark three standard approximations for the many-body problem -- the Hartree-Fock, projected Hartree-Fock, and random phase approximations -- against full numerical configuration-interaction calculations of the electronic structure…
Recent high resolution Compton scattering experiments clearly reveal that there are fundamental limitations to the conventional local density approximation (LDA) based description of the ground state electron momentum density (EMD) in…
It is demonstrated that fermionic/bosonic symmetry-protected topological (SPT) phases across different dimensions and symmetry classes can be organized using geometric constructions that increase dimensions and symmetry-forgetting maps that…
The quantitative analysis of the "catastrophic relaxation" of the coherent spin precession in $^3$He-B is presented. This phenomenon has been observed below the temperature about 0.5 T$_c$ as an abrupt shortening of the induction signal…
Counterdiabatic (CD) protocols enable fast driving of quantum states by invoking an auxiliary adiabatic gauge potential (AGP) that suppresses transitions to excited states throughout the driving process. Usually, the full spectrum of the…
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…
A method is suggested to build simple multiconfigurational wave functions specified uniquely by an energy cutoff $\Lambda$. These are constructed from a model space containing determinants with energy relative to that of the most stable…
We present a novel theoretical scheme for orbital relaxation in configuration interaction singles (CIS) based on a perturbative treatment of its electronic Hessian, whose analytical derivation is also established in this work. The proposed…
A simple geometric shaping method is proposed for optical wireless communication systems based on intensity modulation and direct detection (IM/DD) from an information-theoretic perspective. Constellations consisting of equiprobable levels…
Despite growing interest in beyond-group symmetries in quantum condensed matter systems, there are relatively few microscopic lattice models explicitly realizing these symmetries, and many phenomena have yet to be studied at the microscopic…
The next to leading order chiral corrections to the $SU(2)\times SU(2)$ Gell-Mann-Oakes-Renner (GMOR) relation are obtained using the pseudoscalar correlator to five-loop order in perturbative QCD, together with new finite energy sum rules…
We present NECI, a state-of-the-art implementation of the Full Configuration Interaction Quantum Monte Carlo algorithm, a method based on a stochastic application of the Hamiltonian matrix on a sparse sampling of the wave function. The…
We report a quantum Monte Carlo (QMC) study, on a very simple but nevertheless very instructive model system of four hydrogen atoms, recently proposed in Ref. 1. We find that the Jastrow correlated Antisymmetrized Geminal Power (JAGP) is…
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…
The $GW$ method for calculating quasi-particle energies of solids commonly begin from a DFT Hamiltonian and Kohn-Sham orbitals in a plane wave basis. Screening of the coulomb interaction is implemented using the inverse dielectric function…
The multi-configuration Dirac-Hartree-Fock method was employed to calculate the total and excitation energies, oscillator strengths and hyperfine structure constants for low-lying levels of Sm I. In the first-order perturbation…
In this work we demonstrate that the heat bath configuration interaction (HCI) and its semistochastic extension can be used to treat relativistic effects and electron correlation on an equal footing in large active spaces to calculate the…
Accurate quantum mechanical treatment of molecular reactions remains a longstanding challenge, especially for reactions involving deep potential wells and long-lived intermediate complexes. Here, we introduce an interaction region…
Power distribution systems experience a large-scale integration of Converter-Interfaced Distributed Energy Resources (CIDERs). As acknowledged by recent literature, the interaction of individual CIDER components and different CIDERs through…