Kinetic Correlation Functionals from the Entropic Regularization of the Strictly Correlated Electrons Problem
Augusto GerolinDepartment of Theoretical Chemistry and Amsterdam Center for Multiscale Modeling, FEW, Vrije Universiteit, De Boelelaan 1083, 1081HV Amsterdam, The NetherlandsJuri GrossiDepartment of Theoretical Chemistry and Amsterdam Center for Multiscale Modeling, FEW, Vrije Universiteit, De Boelelaan 1083, 1081HV Amsterdam, The NetherlandsPaola Gori‐GiorgiDepartment of Theoretical Chemistry and Amsterdam Center for Multiscale Modeling, FEW, Vrije Universiteit, De Boelelaan 1083, 1081HV Amsterdam, The Netherlands
2019en
ABI
Аннотация
In this work, we study the entropic regularization of the strictly correlated electrons formalism, discussing the implications for density functional theory and establishing a link with earlier works on quantum kinetic energy and classical entropy. We carry out a very preliminary investigation (using simplified models) on the use of the solution of the entropic regularized problem to build approximations for the kinetic correlation functional at large coupling strengths. We also analyze lower and upper bounds to the Hohenberg-Kohn functional using the entropic regularized strictly correlated electrons problem.
Перевод пока недоступен
Идентификаторы
Цитирования и источники
Цитирований: 2Использованных источников: 0