相关论文: Bridging molecular dynamics and correlated wave-fu…
We extend the coupled-cluster method to correlated quantum dynamics of both closed and open systems at finite temperatures using the thermo-field formalism. The approach expresses the time-dependent density matrix in an exponential ansatz…
We present an accelerated algorithm that samples correctly the thermodynamic ensemble in complex systems where the dynamics is controlled by activation barriers. The efficiency of the thermodynamically-weighted activation-relaxation…
Understanding the high-temperature properties of materials with (anti-)fluorite structures is crucial for their application in nuclear reactors. In this study, we employ machine learning molecular dynamics (MLMD) simulations to investigate…
We apply the mode coupling theory (MCT) which was recently worked out for molecular liquids to a liquid of diatomic, rigid molecules. Using the static correlators from a molecular dynamics simulation, we have solved the MCT-equations for…
The statistical mechanical interpretation of algorithmic information theory (AIT, for short) was introduced and developed by our former works [K. Tadaki, Local Proceedings of CiE 2008, pp.425-434, 2008] and [K. Tadaki, Proceedings of…
This is the second part of a project on the foundations of first-principle calculations of the electron transport in crystals at finite temperatures, aiming at a predictive first-principles platform that combines ab-initio molecular…
Recent advances regarding the interplay between ab initio calculations and metrology are reviewed, with particular emphasis on gas-based techniques used for temperature and pressure measurements. Since roughly 2010, several thermophysical…
The theory of inertial manifolds (IM) is used to develop reduced-order models of turbulent combustion. In this approach, the dynamics of the system are tracked in a low-dimensional manifold determined in-situ without invoking laminar flame…
We present a new method for recovering the kinetic temperature of the intervening diffuse gas to an accuracy of 10%. The method is based on the comparison of unsaturated absorption-line profiles of two species with different atomic weights.…
In studying solidification process by simulations on the atomic scale, the modeling of crystal nucleation or amorphisation requires the construction of interatomic interactions that are able to reproduce the properties of both the solid and…
We extend the two leading methods for the \emph{ab initio} computational descrip tion of phonon-mediated superconductors, namely Eliashberg theory and density fu nctional theory for superconductors (SCDFT), to include plasmonic effects.…
In ab initio molecular dynamics simulations of real-world problems, the simple Verlet method is still widely used for integrating the equations of motion, while more efficient algorithms are routinely used in classical molecular dynamics.…
Constant potential method molecular dynamics simulation (CPM MD) enables the accurate modelling of atomistic electrode charges when studying the electrode-electrolyte interface at the nanoscale. Here we extend the theoretical framework of…
Elastin-like polypeptides (ELPs) undergo a sharp solubility transition from low temperature solvated phases to coacervates at elevated temperatures, driven by the increased strength of hydrophobic interactions at higher temperatures. The…
Phase transitions in 1/4-filled quasi-one-dimensional molecular conductors are studied theoretically on the basis of extended Hubbard chains including electron-lattice interactions coupled by interchain Coulomb repulsion. We apply the…
This work is concerned with the numerical simulation of ablation of geological materials using a millimetre wave source. To this end, a new mathematical model is developed for a thermal approach to the problem, allowing for large scale…
Simulating warm dense matter that undergoes a wide range of temperatures and densities is challenging. Predictive theoretical models, such as quantum-mechanics-based first-principles molecular dynamics (FPMD), require a huge amount of…
The idealized mode coupling theory (MCT) is applied to colloidal systems interacting via short-range attractive interactions of Yukawa form. At low temperatures MCT predicts a slowing down of the local dynamics and ergodicity breaking…
We study near-equilibrium thermodynamics of bosonic atoms in a two-dimensional optical lattice by ramping up the lattice depth to convert a superfluid into an inhomogeneous mixture of superfluid and Mott insulator. Detailed study of in situ…
We extend the natural orbital impurity solver [PRB 90, 085102 (2014)] to finite temperatures and apply it to calculate spectral and transport properties of correlated electrons within the dynamical mean-field theory. First, we benchmark our…