Related papers: Ab initio investigation of intermolecular interact…
We consider one dimensional interacting bose-fermi mixture with equal masses of bosons and fermions, and with equal and repulsive interactions between bose-fermi and bose-bose particles. Such a system can be realized in current experiments…
Elastic constant C_{11} and piezoelectric stress constant e_{1,11} of two-dimensional (2D) dielectric materials comprising h-BN, 2H MoS2 and other transition metal dichalcogenides (TMDCs) and -dioxides (TMDOs) are calculated using lattice…
The alchemical mixing approximation which is the ab initio pseudopotential specific implementation of the virtual crystal approximation (VCA), offered in the ABINIT package, has been employed to study the wurtzite (WZ) and zinc blende (ZB)…
By accelerating a Bose-Einstein condensate in a controlled way across the edge of the Brillouin zone of a 1D optical lattice, we investigate the stability of the condensate in the vicinity of the zone edge. Through an analysis of the…
The collapses and revivals of a coherent matter wave field of interacting particles can serve as a sensitive interferometric probe of the interactions and the number statistics of the underlying quantum field. Here we show how the ability…
We describe a technique for solving the combined collisionless Boltzmann and Poisson equations in a discretised, or lattice, phase space. The time and the positions and velocities of `particles' take on integer values, and the forces are…
Molecules of a nematic liquid crystal respond to an applied magnetic field by reorienting themselves in the direction of the field. Since the dielectric anisotropy of a nematic is small, it takes relatively large fields to elicit a…
We consider a one-dimensional mixture of bosons and spinless fermions with contact interactions. In this system, the elementary excitations at low energies are described by four linearly dispersing modes characterized by two excitation…
We derive exact density functionals for systems of hard rods with first-neighbor interactions of arbitrary shape but limited range on a one-dimensional lattice. The size of all rods is the same integer unit of the lattice constant. The…
Real-space quantum Monte Carlo is used to calculate the total atomization energy of benzene. In contrast to orbital-space methods common in quantum chemistry, real-space methods allow results at near the complete-basis-set limit to be…
We describe a self-contained procedure to evaluate the free energy of liquid and solid phases of an alloy system. The free energy of a single-element solid phase is calculated with thermodynamic integration using the Einstein crystal as the…
We propose a novel method for the determination of the effective interaction potential between the amino acids of a protein. The strategy is based on the combination of a new optimization procedure and a geometrical argument, which also…
Two particle correlations are used to extract information about the characteristic size of the system for proton-proton collisions at 900 GeV measured by the ALICE (A Large Ion Collider experiment) detector at CERN. The correlation…
In this work we analyze the stability and convergence properties of a loosely-coupled scheme, called the kinematically coupled scheme, and its extensions for the interaction between an incompressible, viscous fluid and a thin, elastic…
In this paper we provide a highly accurate value for the binding energy of benzene to proton-ordered crystalline water ice (XIh), as a model for interstellar ices. We compare our computed value to the latest experimental data available from…
We propose an ab-initio molecular dynamics method, capable to reduce dramatically the autocorrelation time required for the simulation of classical and quantum particles at finite temperature. The method is based on an efficient…
The rates or formation and concentration distributions of a dimer reaction showing hysteresis behavior are examined in an ab initio chemical reaction designed as elementary and where the hysteresis structure precludes the formation of…
We present a density-functional theory trend study addressing the binding of the trans-cis conformational switch azobenzene (C6H5-N=N-C6H5) at three coinage metal surfaces. From the reported detailed energetic, geometric, and electronic…
Ab initio calculations of the electronic energy loss of ions moving in aluminum crystal are presented, within linear-response theory, from a realistic description of the one-electron band-structure and a full treatment of the dynamical…
The effective DNA-DNA interaction force is calculated by computer simulations with explicit tetravalent counterions and monovalent salt. For overcharged DNA molecules, the interaction force shows a double-minimum structure. The positions…