Related papers: An alternative derivation of ring-polymer molecula…
For an MD system representing a monatomic liquid, the distribution of $3N$-dimensional potential energy structures consists of two classes, random and symmetric. This distribution is shown and discussed for liquid Na. The random class…
We present an application of Wertheim's Thermodynamic Perturbation Theory (TPT1) to a simple coarse grained model made of flexibly bonded Lennard-Jones monomers. We use both the Reference Hyper-Netted-Chain (RHNC) and Mean Spherical…
We investigate properties of the scale dependence and cross-scale transfer of kinetic energy in compressible three-dimensional hydrodynamic turbulence, by means of two direct numerical simulations of decaying turbulence with initial Mach…
The Thermal Renormalization Group can be employed to study the dynamics of $T\neq 0$ Quantum Field Theories close to second order phase transitions, where neither resummed perturbation theory nor first principle lattice simulations can be…
V-T theory is constructed in the many-body Hamiltonian formulation, and differs at the foundation from current liquid dynamics theories. In V-T theory the liquid atomic motion consists of two contributions, normal mode vibrations in a…
The quantum speed limit provides a fundamental bound on how fast a quantum system can evolve between the initial and the final states under any physical operation. The celebrated Mandelstam-Tamm (MT) bound has been widely studied for…
Heterogenous reactions typically consist of multiple elementary steps and their rate coefficients are of fundamental importance in elucidating the mechanisms and micro-kinetics of these processes. Transition-state theory (TST) for…
We propose a new strategy for determining the equation of state of a relativistic thermal quantum field theory by considering it in a moving reference system. In this frame an observer can measure the entropy density of the system directly…
A molecular dynamics simulation is performed for a supercooled liquid of rigid diatomic molecules. The time-dependent self and collective density correlators of the molecular centers of mass are determined and compared with the predictions…
We present results of molecular dynamics (MD) simulations for a non-entangled polymer melt confined between two completely smooth and repulsive walls, interacting with inner particles via the potential $U_{\rm wall}\myeq (\sigma/z)^9$,…
We propose in this paper a new coding scheme called twisted-pair superposition transmission (TPST). The encoding is to "mix together" a pair of basic codes by superposition, while the decoding can be implemented as a successive cancellation…
Quantum-disordering a discrete-symmetry breaking state by condensing domain-walls can lead to a trivial symmetric insulator state. In this work, we show that if we bind a 1D representation of the symmetry (such as a charge) to the…
We study the quantum state transfer (QST) of a class of tight-bonding Bloch electron systems with mirror symmetry by considering the mode entanglement. Some rigorous results are obtained to reveal the intrinsic relationship between the…
In applying Vibration-Transit (V-T) theory of liquid dynamics to the thermodynamic properties of monatomic liquids, the point has been reached where an improved model is needed for the small (approx. 10%) transit contribution. Toward this…
An asymmetric generalization of the zero-temperature q-state Potts model on a one dimensional lattice, with and without boundaries, has been studied. The dynamics of the particle number, and specially the large time behavior of the system…
We consider a Mott transition of the Hubbard model in infinite dimensions. The dynamical mean- field theory is employed in combination with a continuous-time quantum Monte Carlo (CTQMC) method for an accurate description at low…
Centroid molecular dynamics (CMD) incorporates nuclear quantum statistics into the calculation of vibrational spectra. However, when performed in Cartesian coordinates, CMD shows unphysical artifacts in certain vibrational bands, known as…
Time-dependent density-functional theory (TDDFT) is a central tool for studying the dynamical electronic structure of molecules and solids, yet aspects of its mathematical foundations remain insufficiently understood. In this work, we…
We investigate the thermodynamics of the one-dimensional t-J model using transfer matrix renormalization group (TMRG) algorithms and present results for quantities like particle number, specific heat, spin susceptibility and…
The exact formulation of the path integral centroid dynamics is extended to include composites of the position and momentum operators. We present the generalized centroid dynamics (GCD), which provides a basis to calculate Kubo-transformed…