Related papers: Automatic State Interaction with Large Localized A…

Model space quantum Monte Carlo (MSQMC) is an extension of full configuration interaction QMC (FCIQMC) that allows us to calculate quasi-degenerate and excited electronic states by sampling the effective Hamiltonian in the model space. We…

Accurate and efficient theoretical descriptions of lanthanide systems based on ab initio electronic structure theory remain highly challenging due to the complex interplay of strong electronic correlation and significant relativistic…

We study the problem of two interacting particles in a one-dimensional quasiperiodic lattice of the Harper model. We show that a short or long range interaction between particles leads to emergence of delocalized pairs in the…

Relativistic magnetic hyperfine interaction Hamiltonian based on the Douglas-Kroll-Hess (DKH) theory up to the second order is implemented within the ab initio multireference methods including spin-orbit coupling in the Molcas/OpenMolcas…

In this study, we extend the HAL QCD method to a case where a total momentum of a two-particle system is non-zero and apply it to the $I=2$ S-wave $\pi\pi$ scattering in order to confirm its validity. We derive a fundamental relation of an…

We describe how to construct an effective Hamiltonian for leading twist states in $d\ge 3$ CFTs based on the separation of scales that emerges at large spin $J$ between the AdS radius $\ell_{\rm AdS}$ and the characteristic distance $\sim…

We present an efficient linear-scaling algorithm for evaluating the analytical force and stress contributions derived from the exact-exchange energy, a key component in hybrid functional calculations. The algorithm, working equally well for…

The Active Subspace (AS) method is a widely used technique for identifying the most influential directions in high-dimensional input spaces that affect the output of a computational model. The standard AS algorithm requires a sufficient…

Quantum lattice models with large local Hilbert spaces emerge across various fields in quantum many-body physics. Problems such as the interplay between fermions and phonons, the BCS-BEC crossover of interacting bosons, or decoherence in…

Asymptotics-based configuration-interaction (CI) methods [G. Friesecke and B. D. Goddard, Multiscale Model. Simul. 7, 1876 (2009)] are a class of CI methods for atoms which reproduce, at fixed finite subspace dimension, the exact…

Estimating a classical parameter encoded in the Hamiltonian of a quantum probe is a fundamental and well-understood task in quantum metrology. A textbook example is the estimation of a classical field's amplitude using a two-level probe, as…

We present an approach that combines the local density approximation (LDA) and the dynamical mean-field theory (DMFT) in the framework of the full-potential linear augmented plane waves (FLAPW) method. Wannier-like functions for the…

We present an \emph{Effective Static Approximation} (ESA) to the local field correction (LFC) of the electron gas that enables highly accurate calculations of electronic properties like the dynamic structure factor $S(q,\omega)$, the static…

Variational methods are of fundamental importance and widely used in theoretical physics, especially for strongly interacting systems. In this work, we present a set of variational equations of state (VES) for pure states of an interacting…

High-contrast imaging instruments are now being equipped with integral field spectrographs (IFS) to facilitate the detection and characterization of faint substellar companions. Algorithms currently envisioned to handle IFS data, such as…

We consider the antiferromagnetic Heisenberg and the repulsive Hubbard model on two $N$-site one-dimensional lattices, which support dispersionless one-particle states corresponding to localized states on triangular trapping cells. We…

We propose using the wave function generated by the quantum selected configuration interaction (QSCI) method as the trial wave function in phaseless auxiliary-field quantum Monte Carlo (ph-AFQMC). In the QSCI framework, electronic…

The approximate atomic self-interaction corrections (ASIC) method to density functional theory is put to the test by calculating the exchange interaction for a number of prototypical materials, critical to local exchange and correlation…

Chemotaxis models describe the movement of organisms in response to chemical gradients. In this paper, we present a stochastic interacting particle-field algorithm with a random batch approximation (SIPF-$r$) for the three-dimensional (3D)…

A model is investigated where a monochromatic, spatially homogeneous laser field interacts with an electron in a one-dimensional periodic lattice. The classical Hamiltonian is presented and the technique of stroboscopic maps is used to…