相关论文: Extended First-Principles Molecular Dynamics Metho…

In this paper, we study finite dimensional approximations of Kohn-Sham models, which are widely used in electronic structure calculations. We prove the convergence of the finite dimensional approximations and derive the a priori error…

The formulation of combinatorial differential forms, proposed by Forman for analysis of topological properties of discrete complexes, is extended by defining the operators required for analysis of physical processes dependent on scalar…

Steady propagation of premixed flames in straight channels is studied numerically using the on-shell approach. A first numerical algorithm for solving the system of nonlinear integro-differential on-shell equations is presented. It is based…

We validate the application of our recent orbital-free density functional theory (DFT) approach, [Phys. Rev. Lett. 113, 155006 (2014)], for the calculation of ionic and electronic transport properties of dense plasmas. To this end, we…

We develop a quantum reductive perturbation method (RPM), a generalization of classical RPM widely used in nonlinear wave theory, to derive a simplified model (i.e. quantum nonlinear Schrodinger equation) from fully quantum…

Fourier ptychography microscopy (FPM), sharing its roots with synthetic aperture technique and phase retrieval method, is a recently developed computational microscopic super-resolution technique. By turning on the light-emitting diode…

We predict the emergence of novel collective electronic excitations in warm dense matter with an inhomogeneous electronic structure based on first-principles calculations. The emerging modes are controlled by the imposed perturbation…

Developing efficient path integral (PI) methods for atomistic simulations of vibrational spectra in heterogeneous condensed phases and interfaces has long been a challenging task. Here, we present the h-CMD method, short for hybrid centroid…

We review thermodynamic limits and scaling limits of electronic structure models for condensed matter. We discuss several mathematical ways to implement these limits in three models of increasing chemical complexity and mathematical…

The Ziman formulation of electrical conductivity is tested in warm and hot dense matter using the pseudo-atom molecular dynamics method. Several implementation options that have been widely used in the literature are systematically tested…

In this Ph.D. thesis, the primary goal is to present a recent investigation of the finite density thermodynamics of hot and dense quark-gluon plasma. As we are interested in a temperature regime, in which naive perturbation theory is known…

In this paper we consider the lowest edge-based mimetic finite difference (MFD) discretization in space for Maxwell's equations in cold plasma on rectangular meshes. The method uses a generalized form of mass lumping that, on one hand,…

The increasing complexity and scale of photonic and electromagnetic devices demand efficient and accurate numerical solvers. In this work, we develop a parallel overlapping domain decomposition method (DDM) based on the finite-difference…

Simulations in the warm dense matter regime using finite temperature Kohn-Sham density functional theory (FT-KS-DFT), while frequently used, are computationally expensive due to the partial occupation of a very large number of high-energy…

Extended Lagrangian Born-Oppenheimer molecular dynamics based on Kohn-Sham density functional theory is generalized in the limit of vanishing self-consistent field optimization prior to the force evaluations. The equations of motion are…

In a dense plasma environment, the energy levels of an ion shift relative to the isolated ion values. This shift is reflected in the optical spectrum of the plasma and can be measured in, for example, emission experiments. In this work, we…

An implementation of the fast multiple method (FMM) is performed for magnetic systems with long-ranged dipolar interactions. Expansion in spherical harmonics of the original FMM is replaced by expansion of polynomials in Cartesian…

An important process for antimatter experiments is the cooling of particles in a Penning-Malmberg trap to experimentally useful temperatures. A non-neutral plasma of one species (e.g. antiprotons) can be collisionally cooled on another…

Periodic micromagnetic finite element method (PM-FEM) is introduced to solve periodic unit cell problems using the Landau-Lifshitz-Gilbert equation. PM-FEM is applicable to general problems with 1D, 2D, and 3D periodicities. PM-FEM is based…

A multiscale QM/classical approach is presented, that is able to model the optical properties of complex nanostructures composed of a molecular system adsorbed on metal nanoparticles. The latter are described by a combined…