Related papers: An introduction to classical molecular dynamics si…
We discuss classical and quantum computations in terms of corresponding Hamiltonian dynamics. This allows us to introduce quantum computations which involve parallel processing of both: the data and programme instructions. Using mixed…
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…
A formalism for studying the dynamics of quantum systems embedded in classical spin baths is introduced. The theory is based on generalized antisymmetric brackets and predicts the presence of open-path off-diagonal geometric phases in the…
We introduce the concept of a "classical observable" as an operator with vanishingly small quantum fluctuations on a set of density matrices. It is shown how to construct them for a time evolved pure state. The study of classical…
Owing to the computational complexity of electronic structure algorithms running on classical digital computers, the range of molecular systems amenable to simulation remains tightly circumscribed even after many decades of work. Quantum…
Several institutions are collaborating on the development of a new web-based Open Education Resources (OER) system designed exclusively for non-commercial educational purposes. This initiative is underpinned by meticulous research aimed at…
Molecular dynamics is widely used to study various phenomena, such as diffusion, shock wave propagation, and plasma dynamics. A wide range of software packages supports the expanding scope of molecular dynamics applications. However, the…
Quantum computing systems depend on the principles of quantum mechanics to perform multiple challenging tasks more efficiently than their classical counterparts. In classical software engineering, the software life cycle is used to document…
Molecular rotation, vibration, internal rotation, isomerization, tunneling, intermolecular dynamics of weakly and strongly interacting systems, intra-to-inter-molecular energy transfer, hindered rotation and hindered translation over…
Out-of-time-order correlators (OTOCs) can be used to probe how quickly a quantum system scrambles information when the initial conditions of the dynamics are changed. In sufficiently large quantum systems, one can extract from the OTOC the…
We present here the comparative study between the dynamics Choline and Tetra-methyl ammonium bromide. This is well known that deficiency in Choline would cause many severe diseases. No wonder why Choline is crucial component for our…
Molecular dynamics simulations are widely used across chemistry, physics, and biology, providing quantitative insight into complex processes with atomic detail. However, their limited timescale of a few microseconds is a significant…
Time-resolved investigations of ultrafast electronic and molecular dynamics were not possible until recently. The typical time scale of these processes is in the picosecond to attosecond realm. The tremendous technological progress in…
We present a question bank consisting of over 250 multiple-choice and true-false questions covering a broad range of material typically taught in an introductory undergraduate course in numerical analysis or scientific computing. The…
In recent years, applications of quantum simulation have been developed to study properties of strongly interacting theories. This has been driven by two factors: on the one hand, needs from theorists to have access to physical observables…
Thermo-osmotic slip -- the flow induced by a thermal gradient along a surface -- is a well-known phenomenon, but curiously there is a lack of robust molecular-simulation techniques to predict its magnitude. Here, we compare three different…
Stochastic methods are ubiquitous to a variety of fields, ranging from Physics to Economy and Mathematics. In many cases, in the investigation of natural processes, stochasticity arises every time one considers the dynamics of a system in…
The simulation of high-energy physics collision events is a key element for data analysis at present and future particle accelerators. The comparison of simulation predictions to data allows looking for rare deviations that can be due to…
Molecular dynamics (MD) has become a powerful tool for studying biophysical systems, due to increasing computational power and availability of software. Although MD has made many contributions to better understanding these complex…
We investigate the spin dynamics of a dipole-coupled system by comparing a direct solution of the Schrodinger equation for quantum spins with simulations of classical spins. Although classical spins have long been used in microscopic spin…