Related papers: Self-consistent field theory based molecular dynam…
Partial differential equations (PDEs) are central to computational electromagnetics (CEM) and photonic design, but classical solvers face high costs for large or complex structures. Quantum Hamiltonian simulation provides a framework to…
We study diffusion in systems of classical particles whose dynamics conserves the total center of mass. This conservation law leads to several interesting consequences. In finite systems, it allows for equilibrium distributions that are…
We demonstrate that the dynamics of an open quantum system can be calculated efficiently and with predefined error, provided a basis exists in which the system-environment interactions are local and hence obey the Lieb-Robinson bound. We…
The state of art of charge-conserving electromagnetic finite element particle-in-cell has grown by leaps and bounds in the past few years. These advances have primarily been achieved for leap-frog time stepping schemes for Maxwell solvers,…
Analogous to a model that predicts the linear scaling of the binding energy of a nucleus from the number of nucleons, a simple model was developed to account for the observed linear variation of the quantum-chemically computed total…
We describe a method to simulate the dynamics of charged colloidal particles suspended in a liquid containing dissociated ions and salt ions. Regimes of prime current interest are those of large volume fraction of colloids, highly charged…
We present the construction of an exponentially accurate time-dependent Born-Oppenheimer approximation for molecular quantum mechanics. We study molecular systems whose electron masses are held fixed and whose nuclear masses are…
We present a lattice formulation of a dynamic self-consistent field (DSCF) theory that is capable of resolving interfacial structure, dynamics and rheology in inhomogeneous, compressible melts and blends of unentangled homopolymer chains.…
A two-dimensional lattice system of non-interacting electrons in a homogeneous magnetic field with half a flux quantum per plaquette and a random potential is considered. For the large scale behavior a supersymmetric theory with collective…
Extended Lagrangian Born-Oppenheimer molecular dynamics [{\em Phys.\ Rev.\ Lett.\ } {\bf 2008}, {\em 100}, 123004] is presented for Hartree-Fock theory, where the extended electronic degrees of freedom are represented by a density matrix,…
Based on the previously formulated mathematical model of a statistical system with scalar interaction of fermions, a cosmological model based on a one-component statistical system of doubly scalar charged degenerate fermions interacting…
The full-dimensional time-dependent Schrodinger equation for the electronic dynamics of single-electron systems in intense external fields is solved directly using a discrete method. Our approach combines the finite-difference and Lagrange…
Conformal field theory, describing systems with scaling symmetry, plays a crucial role throughout physics. We describe a quantum algorithm to simulate the dynamics of conformal field theories, including the action of local conformal…
We extend the Langevin dynamics so that particles can be exchanged with a particle reservoir. We show that grand canonical ensembles are realized at equilibrium and derive the relations of thermodynamics for processes between equilibrium…
Self-sustained convective dynamos in planetary systems operate in an asymptotic regime of rapid rotation, where a balance is thought to hold between the Coriolis, pressure, buoyancy and Lorentz forces (the MAC balance). Classical numerical…
Multiscale and inhomogeneous molecular systems are challenging topics in the field of molecular simulation. In particular, modeling biological systems in the context of multiscale simulations and exploring material properties are driving a…
On the basis of Hamilton a formalism the dynamic equations of movement scalar charged particles in a classical scalar field are formulated. Unlike earlier published works of the author the model with zero own weight of particles is…
Presented is a quantum computing model of a quantum field theory for a system of fermions interacting via a massive gauge field. The model describes a relativistic superconducting fluid and uses a metric tensor field to both encode the…
Self-similar, spherically symmetric cosmological models with a perfect fluid and a scalar field with an exponential potential are investigated. New variables are defined which lead to a compact state space, and dynamical systems methods are…
A numerical algorithm based on the probabilistic path integral approach for solving Schroedinger equation has been devised to treat molecular systems without Born-Oppenheimer approximation in the non relativistic limit at zero temperature…