Related papers: Moment-Tensor-Based Constant-Potential Modeling of…
A nonzero electric dipole moment (EDM) of the neutron, proton, deuteron or helion, in fact, of any finite system necessarily involves the breaking of a symmetry, either by the presence of external fields (i.e. electric fields leading to the…
We study beryllium dihydride (BeH$_2$) and acetylene (C$_2$H$_2$) molecules using real-space diffusion Monte Carlo (DMC) method. The molecules serve as perhaps the simplest prototypes that illustrate the difficulties with biases in the…
The differential capacitance comprises the most relevant thermodynamic information about an electrochemical system. Classical approaches to describe electrochemical capacitance have difficulties to combine the treatment of the ionic…
We formulate a general mean-field theory of a flat electric double layer in ionic liquids and electrolyte solutions with ions possessing static polarizability and a permanent dipole moment on a charged electrode. We establish a new…
A molecular dynamics (MD) simulation is used to quantitatively analyze the induced membrane potential for an applied external field varied between 0.4 V/nm to 2.0 V/nm. The change in the electrostatic potential in the DPPC is directly…
We present results of the first experiment to probe for the electric dipole moment (EDM) of the electron using an $\Omega$-doublet state in a polar molecule. If the molecule is both massive and has a large molecular-fixed frame dipole…
Current-free double layers of the type reported in plasmas in the presence of an expanding magnetic field [C. Charles and R. W. Boswell, Appl. Phys. Lett. 82, 1356 (2003)] are modeled theoretically and with particle-in-cell/Monte Carlo…
HfF$^+$ cation is a very promising system to search for the electron electric dipole moment (EDM), and corresponding experiment is carried out by E. Cornell group. Here we theoretically investigate the cation to search for another T,P-odd…
Searches for permanent electric dipole moments (EDMs) of fundamental particles render the possibility to discover New Physics beyond present Standard Theory. New ideas for experiments have come up recently which may allow to lower present…
We present a new approach for the two-temperature molecular dynamics (MD) model for coupled simulations of electronic and phonon heat conduction in nanoscale systems. The proposed method uses a master equation to perform heat conduction of…
We study the phenomenology of electric dipole moments (EDMs) induced in various scalar leptoquark models. We consider generic leptoquark couplings to quarks and leptons and match to Standard Model effective field theory. After evolving the…
The accurate calculation of excited state properties of interacting electrons in the condensed phase is an immense challenge in computational physics. Here, we use state-of-the-art equation-of-motion coupled-cluster theory with single and…
We present an application of our new theoretical formulation of quantum dynamics, moment propagation theory (MPT) (Boyer et al., J. Chem. Phys. 160, 064113 (2024)), for employing machine-learning techniques to simulate the quantum dynamics…
Explicit-electron force fields introduce electrons or electron pairs as semi-classical particles in force fields or empirical potentials, which are suitable for molecular dynamics simulations. Even though semi-classical electrons are a…
The Standard Model (SM) is the best description of fundamental particles and their interactions we have to date. From this theory, all phenomena in the macroscopic world (except for gravity) can be explained, and it has successfully…
Measurements of the electron's electric dipole moment (eEDM) are demanding tests of physics beyond the Standard Model. We describe how ultracold YbF molecules could be used to improve the precision of eEDM measurements by two to three…
Electric dipole moment (EDM) measurements using paramagnetic molecules have significantly advanced over the last decade. Traditionally, these experiments have been analyzed in terms of the electron EDM. However, paramagnetic molecules are…
Understanding ion relaxation dynamics in overlapping electric double layers (EDLs) is critical for the development of efficient nanotechnology based electrochemical energy storage, electrochemomechanical energy conversion and…
We use a recently-developed machine-learned Moment Tensor Potential (MTP) trained on data generated with the density functional theory (DFT) and tailored to amorphous silicon coupled with the Activation-Relaxation Technique nouveau (ARTn)…
An experiment to search for the electron electric dipole moment (\eEDM) on the metastable $H^3\Delta_1$ state of ThO molecule was proposed and now in the final stage of preparation by the ACME collaboration [http://www.electronedm.org]. To…