Related papers: First principles molecular dynamics without self-c…
We propose a new diffuse interface model for simulating an inductionless magnetohydrodynamic (MHD) free surface problem. By using the Onsager's variational principle and the laws of thermodynamics, we derive a thermodynamically consistent…
Nonequilibrium electron dynamics in solids is an important subject from both fundamental and technological points of view. The recent development of laser technology has enabled us to study ultrafast electron dynamics in the time domain.…
We present a Data-Driven (DD) paradigm that enables molecular dynamics calculations to be performed directly from sampled force-field data such as obtained, e.g., from ab initio calculations, thereby eschewing the conventional step of…
The molecular Schr\"odinger equation is rewritten in terms of non-unitary equations of motion for the nuclei (or electrons) that depend parametrically on the configuration of an ensemble of generally defined electronic (or nuclear)…
A class of variational schemes for the hydrodynamic-electrodynamic model of lossless free-electron gas in a quasineutral background is developed for high-quality simulations of surface plasmon polaritons. The Lagrangian density of lossless…
Implementation of orbital-free free-energy functionals in the Profess code and the coupling of Profess with the Quantum Espresso code are described. The combination enables orbital-free DFT to drive ab initio molecular dynamics simulations…
A new concept of the molecular structure optimization method based on quantum dynamics computations is presented. Nuclei are treated as quantum mechanical particles, as are electrons, and the many-body wave function of the system is…
What are the fundamental limitations for finite-time engines that extract work from active nonequilibrium systems, and what are the optimal protocols that approach them? We show that the finite-time work extraction for nonconservative…
Purpose: Despite decades of collective experience, radiofrequency coil optimization for MR has remained a largely empirical process, with clear insight into what might constitute truly task-optimal, as opposed to merely 'good,' coil…
We construct the free Lagrangian of the magnetic sector of Carrollian electrodynamics. The construction relies on Helmholtz integrability condition for differential equations in a self consistent algorithm, working hand in hand with…
An extended first-principles molecular dynamics (FPMD) method based on Kohn-Sham scheme is proposed to elevate the temperature limit of the FPMD method in the calculation of dense plasmas. The extended method treats the wave functions of…
The static and dynamic structure of liquid Al is studied using the orbital free ab-initio molecular dynamics method. Two thermodynamic states along the coexistence line are considered, namely T = 943 K and 1323 K for which X-ray and neutron…
This work introduces a port-Hamiltonian (PH) model for constrained mechanical systems, which is directly derived from the Lagrangian equations of motion. The present PH framework incorporates a singularity-free director representation of…
In this paper a new approach is proposed to quantize mechanical systems whose equations of motion can not be put into Hamiltonian form. This approach is based on a new type of variational principle, which is adopted to a describe a…
The work describes a first-principles-based computational strategy for studying structural phase transitions, and in particular, for determination of the so-called Landau-Devonshire potential - the classical zero-temperature limit of the…
We consider Lagrangian systems in the limit of infinitely many particles. It is shown that the corresponding discrete action functionals Gamma-converge to a continuum action functional acting on probability measures of particle…
This is the first one of two papers on the global dynamics of the original Boltzmann equations without angular cutoff on the torus. We address the problem for the hard potentials and Maxwellian molecules in the present paper. The case of…
The interaction of condensed phase systems with external electric fields is crucial in myriad processes in nature and technology ranging from the field-directed motion of cells (galvanotaxis), to energy storage and conversion systems…
Ab initio techniques have revolutionised the way in which theory can help practitioners to explore critical mechanisms that govern reactions or properties, and to develop new strategies for materials discovery and design. Yet, their…
We develop a comprehensive Hamiltonian formulation for plasma dynamics that unifies collisionless gyrokinetic and collisional processes. Our framework rigorously describes the evolution of free energy and entropy during the transition from…