Related papers: Polynomial propagators for classical molecular dyn…
Real-time propagation methods for chemistry and physics are invariably formulated using variational techniques. The time-dependent bivariational principle (TD-BIVP) is known to be the proper framework for coupled-cluster type methods, and…
In this paper, building on a previous analysis [1] of exact diagonalization of the space-discretized evolution operator for the study of properties of non-relativistic quantum systems, we present a substantial improvement to this method. We…
We take into account the dynamics of three types of models of rotating galaxies in polar coordinates in a rotating frame. Due to non-axisymmetric potential perturbations, the angular momentum varies with time, and the kinetic energy depends…
Three numerical algorithms are proposed to solve the time-dependent elastodynamic equations in elastic solids. All algorithms are based on approximating the solution of the equations, which can be written as a matrix exponential. By…
We present a classical algorithm based on Pauli propagation for estimating expectation values of arbitrary observables on random unstructured quantum circuits across all circuit architectures and depths, including those with all-to-all…
Using a map between the Lindbladian evolution of dephasing in free fermions and the time evolution of imaginary-interaction Fermi-Hubbard models in bipartite lattices, we present an efficient classical algorithm to solve the Schr\"{o}dinger…
An improved neighbor list algorithm is proposed to reduce unnecessary interatomic distance calculations in molecular simulations. It combines the advantages of Verlet table and cell linked list algorithms by using cell decomposition…
Atoms, molecules or excitonic quasiparticles, for which excitations are induced by external radiation fields and energy is dissipated through radiative decay, are examples of driven open quantum systems. We explain the use of…
Exponential divided differences arise in numerical linear algebra, matrix-function evaluation, and quantum Monte Carlo simulations, where they serve as kernel weights for time evolution and observable estimation. Efficient and numerically…
We demonstrate a new method of simulation of nonstationary quantum processes, considering the tunneling of two {\it interacting identical particles}, represented by wave packets. The used method of quantum molecular dynamics (WMD) is based…
We discuss the numerical solution of the Schr\"odinger equation with a time-dependent Hamilton operator using commutator-free time-propagators. These propagators are constructed as products of exponentials of simple weighted sums of the…
A new approach to simulating warm and hot dense matter that combines density functional theory based calculations of the electronic structure to classical molecular dynamics simulations with pair interaction potentials is presented. The new…
Large molecular dynamics simulations (millions of atoms, tens of microseconds, thousands of processors) hit the strong scalability wall: simulation on twice as many processors does not take half the time. Inspired by large N-body space…
We consider a class of linear integral operators with impulse responses varying regularly in time or space. These operators appear in a large number of applications ranging from signal/image processing to biology. Evaluating their action on…
Extended Lagrangian molecular dynamics (XLMD) is a general method for performing molecular dynamics simulations using quantum and classical many-body potentials. Recently several new XLMD schemes have been proposed and tested on several…
We present the standard electromagnetic Particle-in-Cell method, starting from the discrete approximation of derivatives on a uniform grid. The application to second-order, centered, finite-difference discretization of the equations of…
Using the concept of the Boolean derivative we study damage spreading for one dimensional elementary cellular automata and define their maximal Lyapunov exponent. A random matrix approximation describes quite well the behavior of…
Classical methods to simulate quantum systems are not only a key element of the physicist's toolkit for studying many-body models but are also increasingly important for verifying and challenging upcoming quantum computers. Pauli…
Quantum computers have the potential to simulate chemical systems beyond the capability of classical computers. Recent developments in hybrid quantum-classical approaches enable the determinations of the ground or low energy states of…
An efficient algorithm for time propagation of the time-dependent Kohn-Sham equations is presented. The algorithm is based on dividing the Hamiltonian into small time steps and assuming that it is constant over these steps. This allows for…