Related papers: First principles molecular dynamics without self-c…
Laser-induced molecular alignment is well understood within the framework of the Born-Oppenheimer (BO) approximation Without the BO approximation, however, the concept of molecular structure is lost, making alignment hard to define…
We derive the dynamics of several rigid bodies of arbitrary shape in a 2-dimensional inviscid and incompressible fluid, whose vorticity field is given by point vortices. We adopt the idea of Vankerschaver et al. (2009) to derive the…
We present an algorithm for simulating the equations of ideal magnetohydrodynamics and other systems of differential equations on an unstructured set of points represented by sample particles. Local, third-order, least-squares, polynomial…
A stochastic procedure is developed which allows one to express Pontryagin's maximum principle for dissipative quantum system solely in terms of stochastic wave functions. Time-optimal controls can be efficiently computed without computing…
We develop a methodology for performing approximate optimal control simulations for quantum systems with multiple interacting degrees of freedom. The quantum dynamics are modeled using the first-order Magnus approximation in the interaction…
Fourier acceleration has been successfully applied to the simulation of lattice field theories for more than a decade. In this paper, we extend the method to the dynamics of discrete particles moving in continuum. Although our method is…
Within the framework of linear-scaling Kohn-Sham density functional theory, a robust method for maintaining compact localized orbitals close to the ground state is coupled with nuclear dynamics. This allows to obviate the commonly employed…
We address the problem of constructing accurate mathematical models of the dynamics of molecular systems projected on a collective variable. To this aim we introduce an algorithm optimizing the parameters of a standard or generalized…
The equations of Lagrangian gas dynamics fall into the larger class of overdetermined hyperbolic and thermodynamically compatible (HTC) systems of partial differential equations. They satisfy an entropy inequality (second principle of…
This article introduces a representation of dynamic meshes, adapted to some numerical simulations that require controlling the volume of objects with free boundaries, such as incompressible fluid simulation, some astrophysical simulations…
Accurate phase diagram calculation from molecular dynamics requires systematic treatment and convergence of statistical averages. In this work we propose a Gaussian process regression based framework for reconstructing the free energy…
We present a plane-wave ultrasoft pseudopotential implementation of first-principle molecular dynamics, which is well suited to model large molecular systems containing transition metal centers. We describe an efficient strategy for…
A first principles quantum formalism to describe the non-adiabatic dynamics of electrons and nuclei based on a second quantization representation (SQR) of the electronic motion combined with the usual representation of the nuclear…
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…
Backpropagation is typically presented as a symbolic procedure: a backward pass topologically distinct from inference, with non-local error signals and synchronous global clocking, features with no clear analog in physical reality. Existing…
We present a theoretical study of the shaping of the time-evolution of field-free orientation of linear molecules. We show the extend to which the degree of orientation can be steered along a desired periodic time-dependent signal. The…
Taking advantage of the flexibility of the variational method with coordinate transformations, we derive a self-consistent set of equations of motion from a discretized Lagrangian to study kinetic plasmas using a Fourier decomposed…
Most approaches in Lagrangian fluid dynamics simulations proceed from the definition of particle volumes, from which discrete versions of the spatial differential operators are derived. Recently, Gallou\"et and M\'erigot [1] simultaneously…
We present a detailed account of the technical aspects of stochastic quantum molecular dynamics, an approach introduced recently by the authors [H. Appel and M. Di Ventra, Phys. Rev. B 80 212303 (2009)] to describe coupled electron-ion…
We propose a new formulation of optimal and local control algorithms which enforces the constraint of time-integrated zero-area on the control field. The fulfillment of this requirement, crucial in many physical applications, is…