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We present a new adaptive resolution technique for efficient particle-based multiscale molecular dynamics (MD) simulations. The presented approach is tailor-made for molecular systems where atomistic resolution is required only in spatially…
We present a multiscale simulation algorithm for amorphous materials, which we illustrate and validate in a canonical case of dense granular flow. Our algorithm is based on the recently proposed Spot Model, where particles in a dense random…
Solvation is a notoriously difficult and nagging problem for the rigorous theoretical description of chemistry in the liquid phase. Successes and failures of various approaches ranging from implicit solvation modeling through dielectric…
Living systems exhibit complex yet organized behavior on multiple spatiotemporal scales. To investigate the nature of multiscale coordination in living systems, one needs a meaningful and systematic way to quantify the complex dynamics, a…
Simulations at the atomic scale provide a direct and effective way to understand the mechanical properties of materials. In the regime of classical mechanics, simulations for the thermodynamic properties of metals and alloys can be done by…
The accurate description and robust computational modeling of the nonequilibrium properties of quantum systems remain a challenge in condensed matter physics. In this work, we develop a linear-scale computational simulation technique for…
We present simulations of one magnetic monopole interacting with multiple magnetic singularities. Three-dimensional plots of the energy density are constructed from explicit solutions to the Bogomolny equation obtained by Blair, Cherkis,…
A dynamical quantum phase transition can occur during time evolution of sudden quenched quantum systems across a phase transition. It corresponds to the nonanalytic behavior at a critical time of the rate function of the quantum state…
Micromagnetic simulations are used to examine the effects of cubic and axial anisotropy, magnetostatic interactions and temperature on M-H loops for a collection of magnetic dipoles on fcc and sc lattices. We employ a simple model of…
We study how well magnetic models can be implemented with ultracold bosonic atoms of two different hyperfine states in an optical superlattice. The system is captured by a two-species Bose-Hubbard model, but realizes in a certain parameter…
A computer simulation has to be fast to be helpful, if it is employed to study the behavior of a multicomponent dynamic system. This paper discusses modeling concepts and algorithmic techniques useful for creating such fast simulations.…
We consider the effective dynamics obtained by double-passing a far-detuned laser probe through a large atomic spin system. The net result of the atom-field interaction is a type of coherent positive feedback that amplifies the values of…
We report on spin atomistic calculations used to model static and dynamic magnetic properties of inhomogeneous ultrathin iron films. Active magnetic layers in next-generation spintronic devices are becoming so thin that they exhibit some…
Machine learning has proven to be a valuable tool to approximate functions in high-dimensional spaces. Unfortunately, analysis of these models to extract the relevant physics is never as easy as applying machine learning to a large dataset…
We present a computational method for open-loop minimum-norm control synthesis for fixed-endpoint transfer of bilinear ensemble systems that are indexed by two continuously varying parameters. We suppose that one ensemble parameter scales…
We investigate the efficiency of the recently proposed Restricted Boltzmann Machine (RBM) representation of quantum many-body states to study both the static properties and quantum spin dynamics in the two-dimensional Heisenberg model on a…
Dynamical mean-field theory is generalized to solve the nonequilibrium Keldysh boundary problem: a system is started in equilibrium at a temperature T=0.1, a uniform electric field is turned on at t=0, and the system is monitored as it…
An efficient numerical method is developed using the matrix product formalism for computing the properties at finite energy densities in one-dimensional (1D) many-body localized (MBL) systems. Arguing that any efficient (possibly quantum)…
A novel approach for studying phase transitions in systems with quantum degrees of freedom is discussed. Starting from the microscopic hamiltonian of a quantum model, we first derive a set of exact differential equations for the free energy…
Motivated by the numerical simulation of systems which display quantum phase transitions, we present a novel application of the meron-cluster algorithm to simulate the quantum antiferromagnetic Heisenberg model coupled to an external…