相关论文: First principles simulations of direct coexistence…

Ab initio techniques have revolutionised the way in which theory can help practitioners to explore critical mechanisms that govern reactions or properties, and to develop new strategies for materials discovery and design. Yet, their…

In this article we review results of computer simulation of glasses carried out using first principles approaches, notably density functional theory. We start with a brief introduction to this method and compare the pros and cons of this…

We report an ab-initio simulation of liquid Indium in a wide range of pressures and temperatures. We calculate equation of state, thermal expansion and compressibility coefficients. The structure of the system is analyzed by radial…

First-principles molecular dynamics simulation based on a plane wave/pseudopotential implementation of density functional theory is adopted to investigate atomic scale energy transport for semiconductors (silicon and germanium). By imposing…

We simulate the liquid silicon surface with first-principles molecular dynamics in a slab geometry. We find that the atom-density profile presents a pronounced layering, similar to those observed in low-temperature liquid metals like Ga and…

The melting curve of aluminium has been determined from 0 to ~150 GPa using first principles calculations of the free energies of both the solid and liquid. The calculations are based on density functional theory within the generalised…

First principles electronic structure calculations, based upon density functional theory within the generalized gradient approximation and ultra-soft Vanderbilt pseudopotentials, have been used to simulate a liquid alloy of iron and sulfur…

Several research groups have recently reported {\em ab initio} calculations of the melting properties of metals based on density functional theory, but there have been unexpectedly large disagreements between results obtained by different…

Accurate knowledge of the properties of hydrogen at high compression is crucial for astrophysics (e.g. planetary and stellar interiors, brown dwarfs, atmosphere of compact stars) and laboratory experiments, including inertial confinement…

Fabrication, handling and disposal of nuclear fuel materials require comprehensive knowledge of their surface morphology and reactivity. Due to unavoidable contact with air components (even at low partial pressures), UN samples contain…

We demonstrate the practical feasibility of calculating transport coefficients such as the viscosity of liquids completely from first principles using the Green-Kubo relations. Results presented for liquid aluminum are shown to have a…

This chapter provides a tutorial overview of first principles methods to describe the properties of matter at the ground state or equilibrium. It begins with a brief introduction to quantum and statistical mechanics for predicting the…

An open question of whether phenomenological fluid equations to be used for direct numerical simulation of turbulence are warranted on `first principles' is addressed, and the problem is posed using Klimontovich microscopic density to…

Nonequilibrium electron dynamics in solids is an important subject from both fundamental and technological points of view. The recent development of laser technology has enabled us to study ultrafast electron dynamics in the time domain.…

One method for computationally determining phase boundaries is to explicitly simulate a direct coexistence between the two phases of interest. Although this approach works very well for fluid-fluid coexistences, it is often considered to be…

Transition metal oxides belong to a genre of quantum materials essential for the exploration of theoretical methods for quantifying electronic correlation. Finding an efficient and accurate first principles method for the assertion of such…

We propose a first principle computation of the thermodynamics of simple fragile glasses starting from the two body interatomic potential. A replica formulation translates this problem into that of a gas of interacting molecules, each…

We perform all-electron path integral Monte Carlo (PIMC) and density functional theory molecular dynamics (DFT-MD) calculations to explore warm dense matter states of oxygen. Our simulations cover a wide density-temperature range of…

This work is devoted to the \textit{ab initio} calculation of transport and optical properties of aluminum. The calculation is based on the quantum molecular dynamics simulation, density functional theory and the Kubo-Greenwood formula.…

We investigate the quantum many-body dynamics of dissociation of a Bose-Einstein condensate of molecular dimers into pairs of constituent bosonic atoms and analyze the resulting atom-atom correlations. The quantum fields of both the…