Related papers: Space-Time Correlations in the Orientational Order…
Recent experiments on liquid water show collective dipole orientation fluctuations dramatically slower then expected (with relaxation time $>$ 50 ns) [D. P. Shelton, Phys. Rev. B {\bf 72}, 020201(R) (2005)]. Molecular dynamics simulations…
We perform molecular dynamics simulation of water using the TIP5P model to quantify structural order in both the first shell (defined by four nearest neighbors)and second shell (defined by twelve next-nearest neighbors) of a central water…
The isothermal compressibility (i.e., the asymptotic number variance) of equilibrium liquid water as a function of temperature is minimal near ambient conditions. This anomalous non-monotonic temperature dependence is due to a balance…
Are systems that display Topological Quantum Order (TQO), and have a gap to excitations, hardware fault-tolerant at finite temperatures? We show that in surface code models that display low d-dimensional Gauge-Like Symmetries, such as…
Using molecular dynamics simulations of a binary Lennard-Jones model of glass-forming liquids, we examine how the decay of the normalized neighbor-persistence function $C_{\rm B}(t)$, which decays from unity at short times to zero at long…
We conduct a molecular dynamics simulation of an inelastic gas system utilizing an event-driven algorithm combined with a thermostat mechanism. Initially, the kinetic energy of the system experiences a decay before settling into a…
We use molecular simulation to compute the thermodynamic properties of 7 rigid models for water (SPC/E, TIP3P, TIP4P, TIP4P/2005, TIP4P/Ew, TIP5P, OPC) over a wide range of temperature and pressure. Carrying out Expanded Wang-Landau…
We consider variational (density functional) models of fluids confined in parallel-plate geometries (with walls situated in the planes z=0 and z=L respectively) and focus on the structure of the pair correlation function G(r_1,r_2). We show…
Based on Nowick's self-induced ordering theory, we develop a new configurational-entropy relation to describe the non-Arrhenius temperature(T)-dependent relaxation in disordered systems. Both the configurational-entropy loss and the…
We analyze the nature of the structural order established in liquid TIP4P water in the framework provided by the multi-particle correlation expansion of the statistical entropy. Different regimes are mapped onto the phase diagram of the…
Topological semimetals are a class of many-body systems exhibiting novel macroscopic quantum phenomena at the interplay between high energy and condensed matter physics. They display a topological quantum phase transition (TQPT) which…
Computer simulations recently revealed that several liquids exhibit strong correlations between virial and potential energy equilibrium fluctuations in the NVT ensemble [U. R. Pedersen {\it et al.}, Phys. Rev. Lett. {\bf 100}, 015701…
The phase diagram of water has been calculated for the TIP4PQ/2005 model, an empirical rigid non-polarisable model. The path integral Monte Carlo technique was used, permitting the incorporation of nuclear quantum effects. The coexistence…
Partition functions of quantum critical systems, expressed as conformal thermal tensor networks, are defined on various manifolds which can give rise to universal entropy corrections. Through high-precision tensor network simulations of…
A molecular theory of liquid water is identified and studied on the basis of computer simulation of the TIP3P model of liquid water. This theory would be exact for models of liquid water in which the intermolecular interactions vanish…
Charge density waves (CDWs) involve coupled amplitude and phase degrees of freedom, but direct access to local amplitude correlations remains experimentally challenging. Here, we report cryogenic four-dimensional scanning transmission…
In molecular liquids such as water, time-delayed influences between microscopic or mesoscopic variables are typically probed using time-correlation functions, which are symmetric under detailed balance and therefore blind to dynamical…
This paper considers the problem of estimating the time auto-correlation function for a quantity that is defined in configuration space, given a knowledge of the mean-square displacement as function of time in configuration space. The…
Molecular dynamics simulations of water, liquid beryllium fluoride and silica melt are used to study the accuracy with which the entropy of ionic and molecular liquids can be estimated from atom-atom radial distribution function data. All…
We report molecular dynamics calculations on two-component, cold (1.2 > T > 0.56 in natural units), three-dimensional Lennard-Jones fluids. Our system was small (7813 A, 7812 B particles), dense (N/V = 1.30), and distinctly finite (L \times…