Related papers: Ab initio Calculation of Fluid Properties for Prec…
In our previous work [1], using indirect evaluation methods we concluded that the uncertainties of the second and the third density virial coefficient, B and C, of helium-4 at 5 K calculated by various authors had been overestimated. To…
Improved two-body and three-body potentials for helium have been used to calculate from first principles the third density and acoustic virial coefficients for both $^4$He and $^3$He. For the third density virial coefficient $C(T)$,…
One of the fundamental properties of semiconductors is their ability to support highly tunable electric currents in the presence of electric fields or carrier concentration gradients. These properties are described by transport coefficients…
In this work, we propose indirect evaluation methods to check the accuracy and the uncertainty of ab initio calculated virial coefficients. To this end, we have used single-pressure refractive-index gas thermometry (SPRIGT) to estimate the…
Thermodynamic properties of liquid water as well as hexagonal (Ih) and cubic (Ic) ice are predicted based on density functional theory at the hybrid-functional level, rigorously taking into account quantum nuclear motion, anharmonic…
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…
Predicting the thermal conductivity of glasses from first principles has hitherto been a prohibitively complex problem. In fact, past works have highlighted challenges in achieving computational convergence with respect to length and/or…
The continuum equations of fluid mechanics are rederived with the intention of keeping certain mechanical and thermodynamic concepts separate. A new "mechanical" mass density is created to be used in computing inertial quantities, whereas…
The properties of hot dense helium at megabar pressures were studied with two first-principles computer simulation techniques, path integral Monte Carlo and density functional molecular dynamics. The simulations predicted that the…
The second virial coefficient and the second acoustic virial coefficient for helium-4 and helium-3 are computed for a wide range of temperatures (0.5 - 1000K) using a highly accurate nonrelativistic interaction potential [M. Przybytek et…
Recent progress in measuring the transport properties of individual molecules has triggered a substantial demand for {\it ab initio} transport calculations. Even though program packages are commercially available and placed on custom…
Accurate prediction of thermodynamic properties requires an extremely accurate representation of the free energy surface. Requirements are twofold -- first, the inclusion of the relevant finite-temperature mechanisms, and second, a dense…
Over the last two decades a plethora of new thermoelectric materials, their alloys, and their nanostructures were synthesized. The ZT figure of merit, which quantifies the thermoelectric efficiency of these materials increased from values…
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…
The application of newly developed first-principle modeling techniques to liquid water deepens our understanding of the microscopic origins of its unusual macroscopic properties and behaviour. Here, we review two novel ab initio…
The viscosity and thermal conductivity of binary, ternary and quaternary mixtures of helium, neon, argon, and krypton at low density are computed for wide ranges of temperature and molar fractions, applying the Chapman-Enskog method. Ab…
Thermoelectric effects, measured by the Seebeck coefficients, refer to the phenomena in which a temperature difference or gradient imposed across a thermoelectric material induces an electrical potential difference or gradient, and vice…
In an effort to extend the reach of current ab initio calculations to simulations requiring millions of configurations for complex systems such as heterostructures, we have parameterized the third-generation Charge Optimized Many-Body…
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.…
Ab initio Monte Carlo simulations have been performed to determine the equilibrium properties of liquid lithium and lithium clusters at different temperatures. First-principles density-functional methods were employed to calculate the…