Related papers: Testing the quasicentroid molecular dynamics metho…
The quasistatic approximation (QSA) is an efficient method of simulating laser- and beam-driven plasma wakefield acceleration, but it becomes imprecise if some plasma particles make long longitudinal excursions in a strongly nonlinear wave,…
Computer simulation is an important tool for scientific progress, especially when lab experiments are either extremely costly and difficult or lack the required resolution. However, all of the simulation methods come with limitations. In…
Quantum hydrodynamic model (QHDM) has become a versatile and efficient tool for studying plasmonics at the nanoscopic length scale. Yet its application to noble metals has not been sufficiently justified, in particular for situations where…
Due to the wide range of technical applications of actinide elements, a thorough understanding of their electronic structure could complement technological improvements in many different areas. Quantum computing could greatly aid in this…
The dynamics of strongly interacting many-body quantum systems are notoriously complex and difficult to simulate. A new theory, generalized hydrodynamics (GHD), promises to efficiently accomplish such simulations for nearly-integrable…
Quantum chromodynamics (QCD) phase diagram is usually plotted as temperature (T) versus the chemical potential associated with the conserved baryon number (\mu_{B}). Two fundamental properties of QCD, related to confinement and chiral…
In this study it is demonstrated that a simple picture of the QCD gluon liquid emerges in the dynamical quasiparticle model that specifies the active degrees of freedom in the time-like sector and yields a potential energy density in the…
Quantum Monte Carlo (QMC) methods have received considerable attention over the last decades due to their great promise for providing a direct solution to the many-body Schrodinger equation in electronic systems. Thanks to their low scaling…
An exact approach to compute physical properties for general multi-electronic-state (MES) systems in thermal equilibrium is presented. The approach is extended from our recent progress on path integral molecular dynamics (PIMD) [J. Chem.…
Quantum Molecular Dynamics (QMD) calculations are used to study the expansion phase in central collisions between heavy nuclei. The final state of such a reaction can be understood as the result of a entropy conserving expansion starting…
A unitary coupled-cluster (UCC) form for the wavefunction in the variational quantum eigensolver has been suggested as a systematic way to go beyond the mean-field approximation and include electron correlation in solving quantum chemistry…
We introduce EChemDID, a model to describe electrochemical driving force in reactive molecular dynamics simulations. The method describes the equilibration of external electrochemical potentials (voltage) within metallic structures and…
A statistical thermodynamic development is given of a new implicit solvent model that avoids the traditional system size limitations of computer simulation of macromolecular solutions with periodic boundary conditions. This implicit solvent…
The quantum dynamics of electron-nuclear systems is analyzed from the perspective of the exact factorization of the wavefunction, with the aim of defining gauge invariant equations of motion for both the nuclei and the electrons. For pure…
We introduce a new parametrization of the AMOEBA polarizable force field for water denoted Q-AMOEBA, for use in simulations that explicitly account for nuclear quantum effects (NQEs). This study is made possible thanks to the recently…
Matter described by Quantum Chromodynamics (QCD), the theory of strong interactions, may undergo phase transitions when its temperature and the chemical potentials are varied. QCD at finite temperature is studied in the laboratory by…
In many molecular systems one encounters the situation where electronic excitations couple to a quasi-continuum of phonon modes. That continuum may be highly structured e.g. due to some weakly damped high frequency modes. To handle such a…
The systematic approach to study bound states in quantum chromodynamics is presented. The method utilizes nonperturbative flow equations in the confining background, that makes possible to perform perturbative renormalization and to bring…
Path-integral molecular dynamics (PIMD) simulations have been carried out to study the influence of quantum dynamics of carbon atoms on the properties of a single graphene layer. Finite-temperature properties were analyzed in the range from…
Computing the electronic structure of molecules with high precision is a central challenge in the field of quantum chemistry. Despite the enormous success of approximate methods, tackling this problem exactly with conventional computers is…