# Efficient pressure estimation in molecular simulations without evaluating the virial

## Related Articles

- The virial theorem for the smoothly and sharply, penetrably and impenetrably confined hydrogen atom. Katriel, Jacob; Montgomery, H. E. // Journal of Chemical Physics;9/21/2012, Vol. 137 Issue 11, p114109
Confinement of atoms by finite or infinite boxes containing sharp (discontinuous) jumps has been studied since the fourth decade of the previous century, modelling the effect of external pressure. Smooth (continuous) counterparts of such confining potentials, that depend on a parameter such that...

- Evanescent high pressure during hypersonic cluster-surface impact characterized by the virial theorem. Gross, A.; Levine, R. D. // Journal of Chemical Physics;11/15/2005, Vol. 123 Issue 19, p194307
Matter under extreme conditions can be generated by a collision of a hypersonic cluster with a surface. The ultra-high-pressure interlude lasts only briefly from the impact until the cluster shatters. We discuss the theoretical characterization of the pressure using the virial theorem and...

- Thermodynamic functions of classical systems. Sarry, A.; Sarry, M. // Physics of the Solid State;Nov2010, Vol. 52 Issue 11, p2352
The internal energy, pressure, free energy, and entropy of classical systems have been calculated using the exact basic thermodynamic relationship between the energy and the pressure in combination with the virial theorem for classical systems.

- Some properties of toroidal isodynamic magnetostatic equilibria. Aly, J.-J. // Physics of Plasmas;Sep2011, Vol. 18 Issue 9, p094501
We establish some general properties of a 3D isodynamic magnetostatic equilibrium admitting a family of nested toroidal flux surfaces. In particular, we use the virial theorem to prove a simple relation between the total pressure (magnetic + thermal) and the magnetic pressure on each flux...

- Analytical calculation of the energy and pressure of a body under arbitrary compression from its experimental shock adiabat. Olesnitskii, T. A.; Sarry, M. F.; Skidan, S. G. // Technical Physics;Dec2013, Vol. 58 Issue 12, p1800
Analytic expressions for the pressure and energy of a body are derived on the basis of classical statistics, the Mie-GrÃ¼neisen equation, and the virial theorem for this body using its experimental shock adiabat. The uniform non-Coulomb repulsive potential of the nth degree of uniformity is...

- A curious result concerning the Clausius virial. Powles, J. G.; Rickayzen, G.; Williams, M. L. // Journal of Chemical Physics;7/1/1985, Vol. 83 Issue 1, p293
For a sample of liquid confined in a hard-walled spherical container it is shown by computer simulation and by statistical mechanics that the conventional virial pressure for a notional sphere of radius r is not the correct thermodynamic normal pressure on the surface of the sphere but is the...

- Virial theorem for two-body Dirac equation. Semay, Claude // Journal of Mathematical Physics;May93, Vol. 34 Issue 5, p1791
The quantum-mechanical virial theorem is applied to the two-body Dirac equation. It can be used as a powerful test for solutions of this equation. A direct application of the theorem is also given.

- On the Clausius virial of inhomogeneous systems. Henderson, J. R. // Journal of Chemical Physics;3/15/1986, Vol. 84 Issue 6, p3385
This paper sets out to clarify the nature of the Clausius virial evaluated inside a specified volume of arbitrary geometry and in the presence of a general one-body external field. The standard form of the virial theorem is not obtained when intermolecular forces act across the surface of the...

- Approximate interaction energy in terms of overlap integral. Koga, Toshikatsu; Umeyama, Tatsuya // Journal of Chemical Physics;8/1/1986, Vol. 85 Issue 3, p1433
When the natural orbital expansion is applied to the total wave function, the (electronic) kinetic energy T is exactly expressible in terms of the overlap integral S between the natural orbitals. Then we can derive an implicit but rigorous relation between the total energy E and the overlap...