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Hyperfine interactions couple nuclear and electronic degrees of freedom. The present work explores how hyperfine coupling within the Tm ions in TmVO$_4$ single crystals affects an electronic ferroquadrupole ordered ground state and its…
Quantum Monte Carlo (QMC) is an advanced simulation methodology for studies of manybody quantum systems. In this review, we focus on the electronic structure QMC, i.e., methods relevant for systems described by the electron-ion…
The relativistic multiconfiguration Dirac-Hartree-Fock (MCDHF) and the non-relativistic multiconfiguration Hartree-Fock (MCHF) methods have been employed to calculate the magnetic dipole and electric quadrupole hyperfine structure constants…
Neutrino physics is advancing into a precision era with the construction of new experiments, particularly in the few GeV energy range. Within this energy range, neutrinos exhibit diverse interactions with nucleons and nuclei. This study…
Searches for the permanent electric dipole moments (EDMs) of molecules, atoms, nucleons and nuclei provide powerful probes of CP violation both within and beyond the Standard Model (BSM). The interpretation of experimental EDM limits…
Electron density $\rho(\vec{r})$ is the fundamental variable in the calculation of ground state energy with density functional theory (DFT). Beyond total energy, features and changes in $\rho(\vec{r})$ distributions are often used to…
Laboratory-scale precision experiments are a promising approach to searching for physics beyond the standard model. Non-centrosymmetric solids offer favorable statistical sensitivity for efforts that search for new fields, whose…
Electronic-structure theory is a strong pillar of materials science. Many different computer codes that employ different approaches are used by the community to solve various scientific problems. Still, the precision of different packages…
We suggest a method for calculating electronic spectra in ordered and disordered semiconductor structures (superlattices) forming double quantum wells (QW). In our method, we represent the solution of Schr\"odinger equation for QW potential…
Strongly-coupled quantum dot molecules (QDMs) are widely deployed in the design of a variety of optoelectronic, photovoltaic, and quantum information devices. An efficient and optimized performance of these devices demands engineering of…
The study of highly charged electronic and muonic hydrogen-like ions, provides an intriguing way to probe the internal structure of their atomic nuclei. In this work, we use nuclear structure calculations to accurately calculate the…
In this article, we present a method for computing accurate and scalable nuclear forces within the phaseless auxiliary-field quantum Monte Carlo (AFQMC) framework. Our approach leverages automatic differentiation of the energy functional to…
Graphite is an example of a layered material that can be bent to form fullerenes which promise important applications in electronic nanodevices. The spheroidal geometry of a slightly elliptically deformed sphere was used as a possible…
In a companion paper, we have developed a phase-space electronic structure theory of molecules in magnetic fields, whereby the electronic energy levels arise from diagonalizing a phase-space Hamiltonian $\hat H_{PS}(\bf{X},\bf{\Pi})$ that…
We develop analytical gradients of ground- and excited-state energies with respect to system parameters including the nuclear coordinates for the hybrid quantum/classical multistate contracted variational quantum eigensolver (MC-VQE)…
Strong interaction between electrons in two-dimensional systems in the presence of a high magnetic field gives rise to fractional quantum Hall states that host quasiparticles with fractional charge and fractional exchange statistics. Here,…
The multiscale model combining the multiconfigurational self-consistent field (MCSCF) method with the fully atomistic polarizable Fluctuating Charges (FQ) force field (J. Chem. Theory Comput. 2024, 20, 9954-9967) is here extended to the…
The proof of gauge invariance of the quantum electrodynamics of photons and electrons does not apply directly to the quantum electrodynamics of photons, electrons, and nuclei because multi-electron atoms belong to the space of asymptotic…
Nonuniform background electromagnetic fields, once implemented in lattice quantum chromodynamics calculations of hadronic systems, provide a means to constrain a large class of electromagnetic properties of hadrons and nuclei, from their…
Exploiting novel aspects of the quantum geometry of charged particles in a magnetic field via gauge-invariant variables, we provide tangible connections between the response of quantum Hall fluids to non-uniform electric fields and the…