Quantum-chemistry-based many-body polarizable and two-body nonpolarizable atomic force fields were developed for alkyl nitrate liquids and pentaerythritol tetranitrate (PETN) crystal. Bonding, bending, and torsional parameters, partial charges, and atomic polarizabilities for the polarizable force field were determined from gas-phase quantum chemistry calculations for alkyl nitrate oligomers an...

Using a generalized order-parameter gradient expansion within density functional theory, we derive a phase-field-crystal model for liquid crystals composed of apolar particles in three spatial dimensions. Both the translational density and the orientational direction and ordering are included as order parameters. Different terms involving gradients in the order parameters in the resulting free-...

In this study, spectroscopic properties of the single-walled boron-nitride nanotube (SWBNNT) –a semiconductor channel in molecular diodes and molecular transistors–have been investigated under field-free and various applied electric fields by first principle methods.Our analysis shows that increasing the electric field in boron-nitride nanotube (BNNT) decreases the Highest Occupied Crystal Orbi...

This paper provides results on the modular representation theory of the supergroup GL(m|n). Working over a field of arbitrary characteristic, we prove that the explicit combinatorics of certain crystal graphs describe the representation theory of a modular analogue of the Bernstein-Gelfand-Gelfand category O. In particular, we obtain a linkage principle and describe the effect of certain transl...

A cosmology inspired structure for phase space is introduced, which leads to finitization and lattice-like discretization of position and momentum eigenvalues in a preferred, cosmic frame. Lorentz invariance is broken at very high energies, at present inaccessible. The divergent perturbation terms in quantum electrodynamics become finite and small; this could become a requirement leading to mod...

A rigorous theory of liquid-crystal transitions is developed starting from the Liouville equation. The starting point is an all-atom description and a set of order-parameter field variables that are shown to evolve slowly via Newton's equations. The separation of time scales between that of atomic collision or vibrations and the order-parameter fields enables the derivation of rigorous equation...

The process of radiation from high-energy electron in oriented single crystal is considered using the method which permits inseparable consideration of both coherent and incoherent mechanisms of photon emission. The total intensity of radiation is calculated. The theory, where the energy loss of projectile has to be taken into account, agrees quite satisfactory with available CERN data. It is s...