Related papers: Hamiltonian adaptive resolution simulation for mol…
Many areas of chemistry are devoted to the challenge of understanding, predicting, and controlling the behavior of strongly localized electrons. Examples include molecular magnetism and luminescence, color centers in crystals,…
Predicting observables in equilibrium states is a central yet notoriously hard question in quantum many-body systems. In the physically relevant thermodynamic limit, certain mathematical formulations of this task have even been shown to…
We discuss the computational performance of the adaptive resolution technique in molecular simulation when it is compared with equivalent full coarse-grained and full atomistic simulations. We show that an estimate of its efficiency, within…
Although liquid water is ubiquitous in chemical reactions at roots of life and climate on the earth, the prediction of its properties by high-level ab initio molecular dynamics simulations still represents a formidable task for quantum…
We introduce a constructive method that provides the local solution of general implicit systems in arbitrary dimension via Hamiltonian type equations. A variant of this approach constructs parametrizations of the manifold, extending the…
Recent advances in both theory and computational power have created opportunities to simulate biomolecular processes more efficiently using adaptive ensemble simulations. Ensemble simulations are now widely used to compute a number of…
We formulate and test a hybrid fluid-Monte Carlo scheme for the treatment of elastic collisions in gases and plasmas. While our primary focus and demonstrations of applicability are for moderately collisional plasmas, as described by the…
We extend the use of the adaptive resolution method (AdResS) in its Grand Canonical-like version (GC-AdResS) to the molecular dynamics simulation of 1,3-dimethylimidazolium chloride. We show that the partitioning of the total system in a…
Hamilton's equations of motion form a fundamental framework in various branches of physics, including astronomy, quantum mechanics, particle physics, and climate science. Classical numerical solvers are typically employed to compute the…
In the context of the Instantaneous Normal Mode approach, the spectrum of the Hessian of Hamiltonian is a key quantity to describe liquids behaviour. The determination of the spectrum represents a major task for theoretical studies, and has…
The effectiveness of a new algorithm, parallel tempering, is studied for numerical simulations of biological molecules. These molecules suffer from a rough energy landscape. The resulting slowing down in numerical simulations is overcome by…
Exactly solvable Hamiltonians are useful in the study of quantum many-body systems using quantum computers. In the variational quantum eigensolver, a decomposition of the target Hamiltonian into exactly solvable fragments can be used for…
Many large scale numerical simulations of astrophysical plasmas must also reproduce the hydrogen ionization and the resulting emission spectrum, in some cases quite accurately. We describe a compact model hydrogen atom that can be readily…
Liquid-liquid phase transitions have been found experimentally or by computer simulations in many compounds such as water, hydrogen, sulfur, phosphorus, carbon, silica, and silicon. Limited valence model implemented via event-driven…
In the present work, we illustrate the process of constructing a simplified model for complex multi-scale combustion systems. To this end, reduced models of homogeneous ideal gas mixtures of methane and air are first obtained by the novel…
An iterative scheme is presented to solve analytically the relativistic fluid dynamics equations. The scheme is applied to longitudinal expansion, transversal symmetric and transversal asymmetric (triaxial) expansion as well. Within this…
We present a theoretical method to generate a highly accurate {\em time-independent} Hamiltonian governing the finite-time behavior of a time-periodic system. The method exploits infinitesimal unitary transformation steps, from which…
Implicit electron-density solvation models based on joint density-functional theory offer a computationally efficient solution to the problem of calculating thermodynamic quantities of solvated systems from firstprinciples quantum…
With the rise of service-oriented computing, applications are more and more based on coordination of autonomous services. Envisioned over largely distributed and highly dynamic platforms, expressing this coordination calls for alternative…
Elastic systems that are spatially heterogeneous in their mechanical response pose special challenges for molecular simulations. Standard methods for sampling thermal fluctuations of a system's size and shape proceed through a series of…