Related papers: Self-consistent field theory based molecular dynam…
The LCDM model has been presented with a number of cosmic tensions in the face of precision cosmological data, suggesting the presence of a dynamical dark energy component. In this context, we investigate the cosmology arising from a…
Motivated by the possibility of electrochemical control of phase separation, a variational theory of thermodynamic stability is developed for driven reactive mixtures, based on a nonlinear generalization of the Cahn-Hilliard and Allen-Cahn…
We present a time-reversible Born-Oppenheimer molecular dynamics scheme, based on self-consistent Hartree-Fock or density functional theory, where both the nuclear and the electronic degrees of freedom are propagated in time. We show how a…
We provide a rigorous construction of Markovian master equations for a wide class of quantum systems that encompass quadratic models of finite size, linearly coupled to an environment modeled by a set of independent thermal baths. Our…
Phase-field methods offer a versatile computational framework for simulating large-scale morphological evolution. However, the applicability and predictability of phase-field models are inherently limited by their ad hoc nature, and there…
The grand potential for open systems describes thermodynamics of fluid flows at low Mach numbers. A new system of reduced equations for the grand potential and the fluid momentum is derived from the compressible Navier-Stokes equations. The…
We demonstrate machine-learning enabled large-scale dynamical simulations of electronic phase separation in double-exchange system. This model, also known as the ferromagnetic Kondo lattice model, is believed to be relevant for the colossal…
For Klein-Gordon fields, it is well known that there exist an infinite number of nonequivalent Fock representations of the canonical commutation relations and, therefore, of inequivalent quantum theories. A context in which this kind of…
We present a theoretical framework which describes multiply-charged atomic ions, their stability within super-intense laser fields,also lay corrections to the systems due to relativistic effects. Dimensional scaling calculations with…
Ions in channels have been imagined as hard balls in a macroscopic mechanical model, for a very long time. Hard balls interact by collisions in such models, randomly knocking each other on and off `binding' sites in thermal motion. But ions…
We study the mobility of a charged colloidal particle in a constant homogeneous electric field by means of computer simulations. The simulation method combines a lattice Boltzmann scheme for the fluid with standard Langevin dynamics for the…
We present a method to facilitate Monte Carlo simulations in the grand canonical ensemble given a target mean particle number. The method imposes a fictitious dynamics on the chemical potential, to be run concurrently with the Monte Carlo…
A uniform derivation is presented of the self-consistent field equations in a finite basis set. Both restricted and unrestricted Hartree-Fock (HF) theory as well as various density functional (DF) approximations are considered. The unitary…
We introduce a continuous one-dimensional non-Hermitian matrix gauge potential and study its effect on dynamics of a two-component field. The model is emulated by a system of evanescently coupled nonlinear waveguides with distributed gain…
Our electronic structure theory for crystalline solids is commonly built on the periodic potential assumption $V(\mathbf r)=V(\mathbf r+\mathbf R)$ for every lattice translation $\mathbf R$, enabling Bloch eigenstates, crystal momentum as a…
Classical atomistic simulations based on interatomic potentials resolve lattice instabilities, defect nucleation, and microstructure evolution with high fidelity, but their accessible system sizes remain far below those required for…
We introduce an efficient description of electrodes, characterized by their Thomas-Fermi screening length lTF inside the metal, for Brownian dynamics (BD) simulations of capacitors. Within a Born-Oppenheimer approximation for the electron…
A new Markov Chain Monte Carlo method for simulating the dynamics of molecular systems characterized by hard-core interactions is introduced. In contrast to traditional Kinetic Monte Carlo approaches, where the state of the system is…
An improved Hamiltonian constraint operator is introduced in loop quantum cosmology. Quantum dynamics of the spatially flat, isotropic model with a massless scalar field is then studied in detail using analytical and numerical methods. The…
Building upon previous results in scalar field theory, a formalism is developed that uses generalized Killing fields to understand the behavior of extended charges interacting with their own electromagnetic fields. New notions of effective…