Results 11 to 20 of about 42,717 (170)

Chemical Information From the Ehrenfest Force Field Based on Reduced Density Matrix Functional Theory. [PDF]

J Comput Chem
Reduced Density Matrix Functional Theory is evaluated as a practical route to approximate the exchange‐correlation contribution to the Ehrenfest force field. Across molecules from diatomics to polyatomics, it reproduces key bonding features and force‐field topologies while exposing limits in strongly correlated cases, enabling EhF analysis in larger ...
Mortera-Carbonell AJ, Hernández-Trujillo J, Francisco E, Pendás AM.   +3 more
europepmc   +2 more sources

Quasiparticle transport equation with collision delay. II. Microscopic Theory

, 1998
For a system of non-interacting electrons scattered by neutral impurities, we derive a modified Boltzmann equation that includes quasiparticle and virial corrections.
A. P. Jauho, A. P. Jauho, B. Velický, D. C. Langreth, D. Calecki, D. Kremp, F. Laloë, F. S. Khan, G. F. Koster, G. F. Koster, G. M. Eliashberg, I. B. Levinson, J. E. G. Farina, J. M. Luttinger, J. R. Barker, J. R. Barker, J. R. Barker, J. Rammer, K. Morawetz, Klaus Morawetz, L. P. Kadanoff, M. Schmidt, P. Danielewicz, P. Lipavský, P. Lipavský, P. Lipavský, P. Nozieres, Pavel Lipavský, R. E. Prange, R. E. Prange, R. F. Snider, R. F. Snider, R. Zimmermann, S. K. Sarker, V. M. Kolomiets, V. Spicka, V. Spicka, V. Spicka, Václav Spicka, W. Botermans   +39 more
core   +1 more source

Equation of state of a seven-dimensional hard-sphere fluid. Percus-Yevick theory and molecular dynamics simulations

, 2015
Following the work of Leutheusser [Physica A 127, 667 (1984)], the solution to the Percus-Yevick equation for a seven-dimensional hard-sphere fluid is explicitly found.
de Haro, M. Lopez, Robles, M., Santos, A.   +2 more
core   +1 more source

The virial theorem and the Price equation

, 2023
13 ...
Felce, Catherine, Liorsdóttir, Steinunn, Pachter, Lior   +2 more
openaire   +2 more sources

Cluster virial expansion for the equation of state of partially ionized hydrogen plasma

, 2010
We study the contribution of electron-atom interaction to the equation of state for partially ionized hydrogen plasma using the cluster-virial expansion.
C. Fortmann, D. Kremp, F. Calogero, G. Röpke, H. Fehske, K. Huang, L. D. Landau, M. Abramowitz, N. Levinson, P. G. Burke, R. Zimmermann, T. S. Ramazanov, V. V. Babikov, W. D. Kraeft, W. Ebeling, Y. A. Omarbakiyeva   +15 more
core   +1 more source

Inductive Construction of 2-Connected Graphs for Calculating the Virial Coefficients

, 2010
In this paper we give a method for constructing systematically all simple 2-connected graphs with n vertices from the set of simple 2-connected graphs with n-1 vertices, by means of two operations: subdivision of an edge and addition of a vertex.
Androulaki E, Behzad M, Bollobás B, Bollobás B, Bollobás B, Bondy J S, E Androulaki, Flapan E, Garey M R, Godsil C, Harary F, I G Economou, J H Przytycki, Mayer J E, McKay B, McQuarrie D A, Menger K, Plummer M D, S Lambropoulou, Tutte W T, Tutte W T, Zaccarelli E   +21 more
core   +1 more source

A branch-point approximant for the equation of state of hard spheres

, 2009
Using the first seven known virial coefficients and forcing it to possess two branch-point singularities, a new equation of state for the hard-sphere fluid is proposed.
Andrés Santos, Boltzmann L., Boltzmann L., Jäger G., Kammerlingh Onnes H., Mariano López de Haro, Mayer J. E., van der Waals J. D., van Laar J. J.   +8 more
core   +1 more source

Trapping a Metastable Node in an Amorphous Metal–Organic Framework

Angewandte Chemie International Edition, EarlyView.
Frustrated assembly in an amorphous Fe‐BDC framework is shown to trap a distorted, metastable Fe3O node as the dominant local motif. X‐ray PDF analysis and DFT calculations reveal that rapid network percolation outpaces node relaxation, locking in a high‐energy puckered geometry.
Adam F. Sapnik, Emma H. Wolpert, Jens Edelvang‐Pejrup, Nanna L. Baun, Heloisa N. Bordallo, Kirsten M. Ø. Jensen   +5 more
wiley   +1 more source

Ellipsoidal configurations in the de Sitter spacetime

, 2006
The cosmological constant $\Lambda$ modifies certain properties of large astrophysical rotating configurations with ellipsoidal geometries, provided the objects are not too compact.
A Balaguera-Antolínez, Amarzguioui M Elgaroy O Mota D F Multamaki T, Bahcall N A, Balaguera-Antolinez A, Barrow J D, Binney J, Binney J, Biviano A, Chandrasekhar S, D F Mota, de Zeeuw P T, Iorio L, Jaaniste J, Kondrat'ev B P, M Nowakowski, Manera M Mota D F, Ninggeli B, Paz D J Lambas D G Padilla N Merchan M, Perea J, Rines K Diaferio A, Teerikorpi P Chernin A D Baryshev Yu V, van den Bergh S, Wagner S J, West M J, Wetterich C   +24 more
core   +1 more source

Kinetic equation consistent with the equation of state of nuclear matter [PDF]

, 1998
A kinetic equation which combines the quasiparticle drift of Landau's equation with a dissipation governed by a nonlocal and noninstant scattering integral in the spirit of Snider's equation for gases is derived.
Alm, Baerwinkel, Baerwinkel, Bertsch, Bogoliubov, Bornath, Chapman, Danielewicz, Danielewicz, de Haan, de Haan, de Haan, Green, Hirschfelder, Kawasaki, Kortemeyer, Köhler, Malfliet, Morawetz, Nacher, Nacher, Snider, Stöcker, Špička, Špička, Špička, Špička   +26 more
core   +2 more sources