Related papers: Shadow Molecular Dynamics for a Charge-Potential E…
Second-order Moller-Plesset perturbation theory (MP2) provides accurate correlation energies for periodic systems but suffers from finite-size errors (FSEs) that have inverse volume scaling due to the Coulomb kernel singularity in…
This study presents a high-order, thread-safe version of the lattice Boltzmann (LBM) method, incorporating an interface-capturing equation, based on the conservative Allen-Cahn equation, to simulate incompressible two-component systems with…
Motivated by a similar approach for Born-Oppenheimer molecular dynamics, this paper proposes an extended "shadow" Lagrangian density for quantum states of superfluids. The extended Lagrangian contains an additional field variable that is…
We present a hybrid method for the simulation of colloidal systems, that combines molecular dynamics (MD) with the Lattice-Boltzmann (LB) scheme. The LB method is used as a model for the solvent in order to take into account the…
The net charge of solvated entities, ranging from polyelectrolytes and biomolecules to charged nanoparticles and membranes, depends on the local dissociation equilibrium of individual ionizable groups. Incorporation of this phenomenon,…
We study various matrix models with a charge-charge interaction as toy models of the gauge dual of the AdS black hole. These models show a continuous spectrum and power-law decay of correlators at late time and infinite N, implying…
Theories of non-linear electrodynamics naturally describe deviations from Maxwell's theory in the strong field regime. Among these, of special interest is the recently discovered ModMax electrodynamics, which is a unique 1-parametric…
In this paper, a linear second order numerical scheme is developed and investigated for the Allen-Cahn equation with a general positive mobility. In particular, our fully discrete scheme is mainly constructed based on the Crank-Nicolson…
Precision space inertial sensors are imperative for Earth geodesy missions, gravitational wave observations, and fundamental physics experiments in space. In these missions, free-falling test masses(TMs) are susceptible to parasitic…
Molecular Dynamics (MD) simulation is a powerful tool for understanding the dynamics and structure of matter. Since the resolution of MD is atomic-scale, achieving long time-scale simulations with femtosecond integration is very expensive.…
A major challenge in the molecular simulation of electric double layer capacitors (EDLCs) is the choice of an appropriate model for the electrode. Typically, in such simulations the electrode surface is modeled using a uniform fixed charge…
With the help of CUDA high-performance numerical codes exploited in machine learning, we investigate the shadow aspect of new rotating and charged black holes using the Dunkl derivative formalism. Precisely, we first establish the…
We develop and experimentally demonstrate a methodology for a full molecular frame quantum tomography (MFQT) of dynamical polyatomic systems. We exemplify this approach through the complete characterization of an electronically…
The constant potential molecular dynamics simulation method proposed by Siepmann and Sprik and reformulated later by Reed (SR-CPM) has been widely employed to investigate the metallic electrolyte/electrode interfaces, especially for…
Density functional theory in the local or semi-local density approximation is a powerful tool for materials simulation, yet it struggles in many cases to describe collective electronic order that is driven by electronic interactions. In…
Nuclear shadowing corrections to the structure functions of deep inelastic scattering of intermediate-mass nuclei are calculated at very low values of Bjorken x and small values of Q^2 (Q^2<5 GeV^2). The two-component approach (generalized…
In this paper, we investigate the impact of nonlocal correlations on charge fluctuations in the two-dimensional single-band Hubbard model close to the Mott metal-to-insulator transition, employing the ladder dynamical vertex approximation.…
We develop a field theory formalism for the disordered interacting electron liquid in the dynamical Keldysh formulation. This formalism is an alternative to the previously used replica technique. In addition it naturally allows for the…
We design a dynamically-weighted state-averaged constrained CASSCF to treat \ul{e}lectrons or \ul{h}oles moving between $n$ molecular fragments (where $n$ can be larger than 2). Within such a so-called eDSCn/hDSCn approach, we consider…
Excitations of disordered systems such as glasses are of fundamental and practical interest but computationally very expensive to solve. Here we introduce a technique for modeling these excitations in an infinite disordered medium with a…