Related papers: Shadow Molecular Dynamics for a Charge-Potential E…
We study a two-level system coupled to two quantized electromagnetic modes within the Jaynes-Cummings framework. While the single-mode model is exactly solvable due to its conserved excitation number, yielding finite-dimensional invariant…
To leverage the redundancy between the electronic structure computed at each step of first-principles molecular dynamics, we present a data-driven modeling framework for Kohn-Sham Density Functional Theory that bypasses the explicit…
Molecular dynamics (MD) simulation based on Langevin equation has been widely used in the study of structural, thermal properties of matters in difference phases. Normally, the atomic dynamics are described by classical equations of motion…
We investigate the matter density fluctuations \delta\rho/\rho for two dark energy (DE) models in the literature in which the cosmological term \Lambda is a running parameter. In the first model, the running LCDM model, matter and DE…
With the continuous growth of processing power for scientific computing, first principles Born-Oppenheimer molecular dynamics (MD) simulations are becoming increasingly popular for the study of a wide range of problems in materials science,…
Efficient molecular dynamics (MD) simulation is vital for understanding atomic-scale processes in materials science and biophysics. Traditional density functional theory (DFT) methods are computationally expensive, which limits the…
A parameterization strategy for molecular models on the basis of force fields is proposed, which allows a rapid development of models for small molecules by using results from quantum mechanical (QM) ab initio calculations and thermodynamic…
We present a computationally efficient approach to solve the time-dependent Kohn-Sham equations in real-time using higher-order finite-element spatial discretization, applicable to both pseudopotential and all-electron calculations. To this…
We consider finite element methods of multiscale type to approximate solutions for two-dimensional symmetric elliptic partial differential equations with heterogeneous $L^\infty$ coefficients. The methods are of Galerkin type and follow the…
We determine constraints on spatially-flat tilted dynamical dark energy XCDM and $\phi$CDM inflation models by analyzing Planck 2015 cosmic microwave background (CMB) anisotropy data and baryon acoustic oscillation (BAO) distance…
We study second-order cosmological perturbations in scalar-tensor models of dark energy that satisfy local gravity constraints, including f(R) gravity. We derive equations for matter fluctuations under a sub-horizon approximation and…
Motivated by the occurrence of "shattering" mass-loss observed in purely continuous fragmentation models, this work concerns the development and the mathematical analysis of a new class of hybrid discrete--continuous fragmentation models.…
Atomic partial charges are crucial parameters in molecular dynamics (MD) simulation, dictating the electrostatic contributions to intermolecular energies, and thereby the potential energy landscape. Traditionally, the assignment of partial…
In this work, we propose a fully discrete energy stable scheme for the phase-field moving contact line model with variable densities and viscosities. The mathematical model consists of a Cahn-Hilliard equation, a Navier-Stokes equation and…
Smoothed dissipative particle dynamics (SDPD) is a widely used particle-based method for modelling soft matter systems at mesoscopic and macroscopic scales, offering thermodynamic consistency and direct control over the fluid's transport…
The charge transfer and polarization effects are important components in the molecular mechanism description of bio-molecules. Classical force field with fixed point charge cannot take into the account of the non-negligible correlation…
Extended Lagrangian molecular dynamics (XLMD) is a general method for performing molecular dynamics simulations using quantum and classical many-body potentials. Recently several new XLMD schemes have been proposed and tested on several…
Two-dimensional Raman and hybrid terahertz/Raman spectroscopic techniques provide invaluable insight into molecular structure and dynamics of condensed-phase systems. However, corroborating experimental results with theory is difficult due…
Molecular dynamics (MD) simulations are used in biochemistry, physics, and other fields to study the motions, thermodynamic properties, and the interactions between molecules. Computational limitations and the complexity of these problems,…
Optimization algorithms are core methods by which machine learning models iteratively minimize loss functions, update parameters, learn from data, and improve performance. Momentum SGD and AdamW represent two important optimization…