Related papers: Structure and dynamics of liquid AsSe4 from ab ini…
We review our previous work on the dynamic structure factor S(k,omega) of liquid Ge (l-Ge) at temperature T = 1250 K, and of amorphous Ge (a-Ge) at T = 300 K, using ab initio molecular dynamics [Phys. Rev. B67, 104205 (2003)]. The…
We generalize our previous work on the phase stability and hydrodynamic of polar liquid crystals possessing local uniaxial $C_{\infty v}$-symmetry to biaxial systems exhibiting local $C_{2v}$-symmetry. Our work is motivated by the recently…
Both molecular mechanical and quantum mechanical calculations play an important role in describing the behavior and structure of molecules. In this work, we compare for the same peptide systems the results obtained from folding molecular…
The local intermolecular structure and related dynamics in the liquid cis-trans N-methylformamide mixture at ambient temperature and density conditions have been systematically studied by employing Born-Oppenheimer molecular dynamics…
Supercooled liquids exhibit spatial heterogeneity in the dynamics of their fluctuating atomic arrangements. The length and time scales of the heterogeneous dynamics are central to the glass transition and influence nucleation and growth of…
This paper presents a large-scale $ab$ $initio$ simulation study of amorphous silicon hydride ($a$-Si$_{\text{1-x}}$H$_{\text{x}}$) with an emphasis on the structure and properties of the material across a range of hydrogen concentration by…
We analyse the connections between structure and dynamics in two model glass-formers, using the mutual information between an initial configuration and the ensuing dynamics to compare the predictive value of different structural…
We present results predicting experimentally measurable structural quantities from molecular dynamics studies of hydrogen. In doing this, we propose a paradigm shift for experimentalists -- that the predictions from such calculations should…
Externally driven glassy systems may undergo non-equilibrium phase transitions (NEPTs). In particular, ac-driven systems display special features, like those observed in the vortex matter of $\mathrm{NbSe_2}$, where oscillatory drives…
Nuclear liquid-gas phase transitions are investigated in the framework of static antisymmetrized molecular dynamics (static AMD) model under either a constant volume or a constant pressure. A deuteron quadrupole momentum fluctuation…
This paper presents an $ab$ $initio$ study of hydrogen dynamics inside nanometer-size voids in $a$-Si within the framework of the density-functional theory for a varying hydrogen load of 10 to 30 H atoms/void at the low and high temperature…
The dynamic structure factor of superfluid $^4$He has been investigated at very low temperatures by inelastic neutron scattering. The measurements combine different incoming energies resulting in an unprecedentedly large dynamic range with…
The motion of the structure determining components is highly collective, both in amorphous solids and in undercooled liquids. This has been deduced from experimental low temperature data in the tunneling regime as well as from the vanishing…
Quantum droplets, stabilized by beyond-mean-field effects, represent a novel state of matter in quantum many-body systems. While previous studies have focused primarily on dipolar and contact-interacting systems, quadrupolar condensates…
Through first-principles calculation based on the density functional theory (DFT) within the pseudo potential-plane wave (PP-PW) approach, we studied the structural, mechanical and thermal properties of Cu$_2$CdSnSe$_4$ and Cu$_2$HgSnSe$_4$…
We simulate a hard-sphere liquid in confined geometry where the separation of the two parallel, hard walls is smaller than two particle diameters. By systematically reducing the wall separation we analyze the behavior of structural and…
We use molecular dynamics simulations to study the evaporation of particle-laden droplets on a heated surface. The droplets are composed of a Lennard-Jones fluid containing rigid particles which are spherical sections of an atomic lattice,…
Ab initio molecular dynamics simulations of liquid water under equilibrium ambient conditions, together with a novel energy decomposition analysis, have recently shown that a substantial fraction of water molecules exhibit a significant…
We investigate a prominent vibrational feature in amorphous silica, the so-called boson peak, by means of molecular dynamics computer simulations. The dynamic structure factor S(q,nu) in the liquid, as well as in the glass state, scales…
Using controlled numerical N-body experiments, we show how, in the collapse dynamics of an initially cold and uniform distribution of particles with a generic asymmetric shape, finite $N$ fluctuations and perturbations induced by the…