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Quantum chemistry computer programs are used in computational chemistry to implement the methods of quantum chemistry.Most include the Hartree–Fock (HF) and some post-Hartree–Fock methods.
In physics and chemistry, an equation of state is a thermodynamic equation relating state variables, which describe the state of matter under a given set of physical conditions, such as pressure, volume, temperature, or internal energy.
It refers to computing tools that help calculating the complex particle interactions as studied in high-energy physics, astroparticle physics and cosmology. The goal of the automation is to handle the full sequence of calculations in an automatic (programmed) way: from the Lagrangian expression describing the physics model up to the cross ...
In the thermodynamics of equilibrium, a state function, function of state, or point function for a thermodynamic system is a mathematical function relating several state variables or state quantities (that describe equilibrium states of a system) that depend only on the current equilibrium thermodynamic state of the system [1] (e.g. gas, liquid, solid, crystal, or emulsion), not the path which ...
In physics, the thermal equation of state is a mathematical expression of pressure P, temperature T, and, volume V.The thermal equation of state for ideal gases is the ideal gas law, expressed as PV=nRT (where R is the gas constant and n the amount of substance), while the thermal equation of state for solids is expressed as:
Monte Carlo methods are a class of computational algorithms that rely on repeated random sampling to compute their results. In statistical mechanics applications prior to the introduction of the Metropolis algorithm, the method consisted of generating a large number of random configurations of the system, computing the properties of interest (such as energy or density) for each configuration ...
Download as PDF; Printable version; In other projects Wikimedia Commons; ... Help. Pages in category "Equations of state" The following 18 pages are in this category ...
A temperature-corrected version that is used in computational mechanics has the form [6] [7]: 61 = [] +;:= where is the bulk speed of sound, is the initial density, is the current density, is Grüneisen's gamma at the reference state, = / is a linear Hugoniot slope coefficient, is the shock wave velocity, is the particle velocity, and is the internal energy per unit reference volume.