Analytical calculation of pressure for confined atomic and molecular systems using the eXtreme-Pressure Polarizable Continuum Model
Journal article, 2018

We show that the pressure acting on atoms and molecular systems within the compression cavity of the eXtreme-Pressure Polarizable Continuum method can be expressed in terms of the electron density of the systems and of the Pauli-repulsion confining potential. The analytical expression holds for spherical cavities as well as for cavities constructed from van der Waals spheres of the constituting atoms of the molecular systems. © 2018 Wiley Periodicals, Inc.

confined quantum systems

analytical derivatives

atoms and molecules at high-pressure


Roberto Cammi

University of Parma

Bo Chen

Cornell University

Martin Rahm

Chalmers, Chemistry and Chemical Engineering, Chemistry and Biochemistry

Journal of Computational Chemistry

0192-8651 (ISSN) 1096-987X (eISSN)

Vol. 39 26 2243-2250

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Other Physics Topics

Theoretical Chemistry

Condensed Matter Physics





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