Related papers: Atom-centered electric multipole moments dynamical…
The electric dipole moment (EDM) of paramagnetic atoms is sensitive to the intrinsic EDM contribution from that of its constituent electrons and a scalar--pseudo-scalar (S-PS) electron-nucleus interactions. The electron EDM and the S-PS EDM…
Molecular dynamics simulations are an important tool for describing the evolution of a chemical system with time. However, these simulations are inherently held back either by the prohibitive cost of accurate electronic structure theory…
Computational modeling of assembly is challenging for many systems because their timescales vastly exceed those accessible to simulations. This article describes the MultiMSM, which is a general framework that uses Markov state models…
We study electric dipole moments (EDM) of electron and proton in E(6)--inspired supersymmetric models with an extra U(1) invariance. Compared to the Minimal Supersymmetric Standard Model (MSSM), in addition to offering a natural solution to…
Molecular dynamics (MD) simulations employing classical force fields constitute the cornerstone of contemporary atomistic modeling in chemistry, biology, and materials science. However, the predictive power of these simulations is only as…
We perform a quantitative study of the neutron and electron electric dipole moments (EDM) in Supersymmetry, in the limit of heavy scalars. The leading contributions arise at two loops. We give the complete analytic result, including a new…
The nuclear electric quadrupole moment (NQM) of $^{87}$Sr has recently been revisited using high-precision relativistic atomic calculations [B. Lu et al., Phys. Rev. A 100, 012504 (2019)], indicating that the currently accepted value should…
We introduce two-body nuclear conditional probabilities that allow the definition of an intrinsic reference frame and the multipole moments of angular-momentum-$J$-conserving states. This enables the characterization of quadrupole…
The electric dipole moment (EDM) of a particle violates both time reversal (T) and space reflection (P) symmetries. There have been recent suggestions for searches of the electron EDM using solid state experiments [1,2]. These experiments…
The searching for the electric dipole moments (EDMs) of neutron ($d_n$), $b$ quark ($d_b$) and $c$ quark ($d_c$) gives strict upper bounds on these quantities. And recently, new upper bounds on $d_b$, $d_c$ are obtained by the strict limit…
Simulating liquid water to an accuracy that matches its wealth of available experimental data requires both precise electronic structure methods and reliable sampling of nuclear (quantum) motion. This is challenging because applying the…
Trapped diatomic molecular ions could prove to be a sensitive probe for a permanent electron electric dipole moment (eEDM). We propose to use a ground or metastable $^3\Delta_1$ level, due to its high polarizability and large EDM…
The dipole blockade of multiple Rydberg excitations in mesoscopic atomic ensembles allows the implementation of various quantum information tasks using collective states of cold, trapped atoms. Precise coherent manipulations of the…
It is shown that the atom-molecule collision problem in the presence of an external electric field can be solved using the total angular momentum representation in the body-fixed coordinated frame, leading to a computationally efficient…
Atomistic simulations using accurate energy functions can provide molecular-level insight into functional motions of molecules in the gas- and in the condensed phase. Together with recently developed and currently pursued efforts in…
Understanding the complex behavior of molecular systems is fundamental to fields such as physics, materials science, and biology. Molecular dynamics (MD) simulations are crucial tools for studying atomic-level dynamics. This work focuses on…
Particle tracking has several important applications for solute transport studies in aquifer systems. Travel time distribution at observation points, particle coordinates in time and streamlines are some practical results providing…
We investigate the ultracold collisions of rotationally excited dipolar molecules in free-space, taking the hetero-nuclear bi-alkali molecule of KRb as an example. We show that we can sharply tune the elastic, inelastic and reactive rate…
We explore the possibilities for a next-generation electron-electric-dipole-moment experiment using ultracold heteronuclear diatomic molecules assembled from a combination of radium and another laser-coolable atom. In particular, we…
Dynamic nuclear polarization (DNP) is an out-of-equilibrium method for generating non-thermal spin polarization which provides large signal enhancements in modern diagnostic methods based on nuclear magnetic resonance. A particular instance…