Readive liquids from first principles

Direct first-principles chemical potential calculations of liquids.

We propose a scheme that drastically improves the efficiency of Widom's particle insertion method by efficiently sampling cavities while calculating the integrals providing the chemical potentials of a physical system. This idea enables us to calculate chemical potentials of liquids directly from first-principles without the help of any reference system, which is necessary in the commonly used ...

First-Principles Molecular Dynamics Simulations of Liquids and Solvent Effects

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Transport coecients of liquids from ®rst principles

The use of ®rst-principles molecular dynamics to calculate the viscosity of liquid metals using the Green±Kubo relations is described. The ®rst-principles techniques are based on density functional theory, the pseudopotential approximation, and plane-wave basis sets. The statistical-mechanical basis of the Green±Kubo relations is summarised, and extensive ®rst-principles molecular dynamics simu...

Beyond isotropic tumbling models: nuclear spin relaxation in liquids from first principles.

Counterfactual Causality from First Principles?

In this position paper we discuss three main shortcomings of existing approaches to counterfactual causality from the computer science perspective, and sketch lines of work to try and overcome these issues: (1) causality definitions should be driven by a set of precisely specified requirements rather than specific examples; (2) causality frameworks should support system dynamics; (3) causality ...