Related papers: Full configuration interaction quantum Monte Carlo…
In this article we present a calculation of the $bb\bar{b}\bar{b}$ tetraquark ground-state energy using a diffusion Monte Carlo method to solve the non-relativistic many-body system. The static potential for the four quark system is chosen…
The benzene...ethene and parallel-displaced (PD) benzene...benzene dimers are the most fundamental systems involving p-p stacking interactions. Several high-level ab initio investigations calculated the binding energies of these dimers at…
Over the past few years pair coupled cluster doubles (pCCD) has shown promise for the description of strong correlation. This promise is related to its apparent ability to match results from doubly occupied configuration interaction (DOCI),…
We use two fundamental theoretical frameworks to study the finite-size (shell) properties of the unitary gas in a periodic box: 1) an ab initio Quantum Monte Carlo (QMC) calculation for boxes containing 4 to 130 particles provides a precise…
The relative stability of a localized and delocalized electronic state in the same molecule, the N,N' -Dimethylpiperazine cation, is calculated at various levels of theory up to multireference configuration interaction (MRCI+Q). This system…
We derive analytical nuclear gradients for state-averaged orbital-optimized configuration interaction singles (SACIS) and its spin-projected extension (SAECIS), enabling efficient geometry optimization and minimum-energy conical…
Following the recent work of Eriksen et al. [arXiv:2008.02678], we report the performance of the \textit{Configuration Interaction using a Perturbative Selection made Iteratively} (CIPSI) method on the non-relativistic frozen-core…
We obtain the phase diagram of spin-imbalanced interacting Fermi gases from measurements of density profiles of $^6$Li atoms in a harmonic trap. These results agree with, and extend, previous experimental measurements. Measurements of the…
Motivated by the realization of hard-wall boundary conditions in experiments with ultracold atoms, we investigate the ground-state properties of spin-1/2 fermions with attractive interactions in a one-dimensional box. We use lattice Monte…
In the framework of time-dependent density functional theory (TDDFT), the exact exchange-correlation (xc) kernel $f_{xc}(n,q,\omega)$ determines the ground-state energy, excited-state energies, lifetimes, and the time-dependent linear…
We present a systematic study of the nucleon-electron tensor-pseudotensor (Ne-TPT) interaction in candidate molecules for next-generation experimental searches for new sources of charge-parity violation. The considered molecules are all…
Strongly interacting systems of dipolar bosons in three dimensions confined by harmonic traps are analyzed using the exact Path Integral Ground State Monte Carlo method. By adding a repulsive two-body potential, we find a narrow window of…
We map the ground-state ensemble of antiferromagnetic Ising model of spin-S on a triangular lattice to an interface model whose entropic fluctuations are proposed to be described by an effective Gaussian free energy, which enables us to…
Singlet fission (SF) process, where a singlet exciton decays into a pair of spin one exciton states which are in the total spin singlet state, is one of the possible channels for multiple exciton generation (MEG). In chiral single-wall…
In this work, we develop an atomistic, graph-based kinetic Monte Carlo (KMC) simulation routine to predict crystal morphology. Within this routine, we encode the state of the supercell in a binary occupation vector and the topology of the…
We extend the phase field crystal (PFC) framework to quantitative modeling of polycrystalline graphene. PFC modeling is a powerful multiscale method for finding the ground state configurations of large realistic samples that can be further…
The proposed Large Hadron Electron Collider (LHeC), with center-of-mass energy of $\sqrt{s}\approx 1.3$ TeV, provides a clean and sensitive environment to probe the top quark's neutral current interactions with the $Z$ boson via the process…
Quantum Monte Carlo belongs to the most accurate simulation techniques for quantum many-particle systems. However, for fermions, these simulations are hampered by the sign problem that prohibits simulations in the regime of strong…
To accommodate the recently observed non-zero reactor mixing angle $\theta_{13}$, we consider the lepton mixing matrix as Tri-bimaximal mixing (TBM) form in the leading order along with a perturbation in neutrino sector. The perturbation is…
The shell model Monte Carlo (SMMC) approach provides a powerful method for the microscopic calculation of statistical and collective nuclear properties in model spaces that are many orders of magnitude larger than those that can be treated…