MBPT Evaluation of Energy Derivatives Using Fock-Operator Methods

1986 ◽  
pp. 109-114 ◽  
Author(s):  
J. A. Pople
Keyword(s):  
Energy Derivatives

Modeling of Ferroelectric Oxide Perovskites: From First to Second Principles

2021 ◽  
Vol 13 (1) ◽  
Author(s):  
Philippe Ghosez ◽  
Javier Junquera
Keyword(s):  
Condensed Matter ◽  
Annual Review ◽  
Publication Date ◽  
Modern Theory ◽  
Small Community ◽  
Energy Derivatives ◽  
The Past ◽  
Fundamental Understanding ◽  
Work Done ◽  
Ferroelectric Perovskite

Taking a historical perspective, we provide a brief overview of the first-principles modeling of ferroelectric perovskite oxides over the past 30 years. We emphasize how the work done by a relatively small community on the fundamental understanding of ferroelectricity and related phenomena has been at the origin of consecutive theoretical breakthroughs, with an impact going often well beyond the limit of the ferroelectric community. In this context, we first review key theoretical advances such as the modern theory of polarization, the computation of functional properties as energy derivatives, the explicit treatment of finite fields, or the advent of second-principles methods to extend the length and timescale of the simulations. We then discuss how these have revolutionized our understanding of ferroelectricity and related phenomena in this technologically important class of compounds. Expected final online publication date for the Annual Review of Condensed Matter Physics, Volume 13 is March 2022. Please see http://www.annualreviews.org/page/journal/pubdates for revised estimates.

scholarly journals Thermo-Elasticity of Materials from Quasi-Harmonic Calculations

Minerals ◽  
2018 ◽  
Vol 9 (1) ◽  
pp. 16 ◽  
Author(s):  
Maurizio Destefanis ◽  
Corentin Ravoux ◽  
Alessandro Cossard ◽  
Alessandro Erba
Keyword(s):  
Thermal Expansion ◽  
Elastic Constants ◽  
Helmholtz Free Energy ◽  
Elastic Stiffness ◽  
Elastic Response ◽  
Quantum Mechanical ◽  
Effective Algorithm ◽  
Thermal Dependence ◽  
Static Approximation ◽  
Energy Derivatives

An effective algorithm for the quasi-harmonic calculation of thermo-elastic stiffness constants of materials is discussed and implemented into the Crystal program for quantum-mechanical simulations of extended systems. Two different approaches of increasing complexity and accuracy are presented. The first one is a quasi-static approximation where the thermal dependence of elastic constants is assumed to be due only to the thermal expansion of the system. The second one is fully quasi-harmonic, takes into account thermal expansion, and explicitly computes Helmholtz free energy derivatives with respect to strain. The conversion of isothermal into adiabatic thermo-elastic constants is also addressed. The algorithm is formally presented and applied to the description of the thermo-elastic response of the forsterite mineral.

Analytical first and second energy derivatives in the polarization model

1990 ◽  
Vol 166 (2) ◽  
pp. 180-188 ◽  
Author(s):  
János G. Ángyán ◽  
François Colonna-Cesari ◽  
Orlando Tapia
Keyword(s):  
Polarization Model ◽  
Energy Derivatives

Coupled cluster energy derivatives. Analytic Hessian for the closed‐shell coupled cluster singles and doubles wave function: Theory and applications

1990 ◽  
Vol 92 (8) ◽  
pp. 4924-4940 ◽  
Author(s):  
Henrik Koch ◽  
Hans Jo/rgen Aa. Jensen ◽  
Poul Jo/rgensen ◽  
Trygve Helgaker ◽  
Gustavo E. Scuseria ◽  
...  
Keyword(s):  
Wave Function ◽  
Function Theory ◽  
Closed Shell ◽  
Coupled Cluster ◽  
Energy Derivatives ◽  
Cluster Energy

Information Leakage in Energy Derivatives around News Announcements

2020 ◽  
Vol 27 (4) ◽  
pp. 13-29
Author(s):  
Marc J. M. Bohmann ◽  
Vinay Patel
Keyword(s):  
Information Leakage ◽  
Energy Derivatives ◽  
News Announcements
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