Generic Galilean-invariant exchange-correlation functionals with quantum memory
نویسندگان
چکیده
منابع مشابه
Assessment of exchange correlation functionals
We have examined the predictions of many of the generalised gradient approximation, and hybrid functionals, which are presently in the literature. Specifically we have looked at energetics and structures for two molecular sets, one with 93 systems and one with 147 systems. We find that recently developed functionals with more adjustable parameters give improved predictions when compared with le...
متن کاملQuantum Monte Carlo Benchmark of Exchange-Correlation Functionals for Bulk Water.
The accurate description of the thermodynamic and dynamical properties of liquid water from first-principles is a very important challenge to the theoretical community. This represents not only a critical test of the predictive capabilities of first-principles methods, but it will also shed light into the microscopic properties of such an important substance. Density Functional Theory, the main...
متن کاملNuclear quantum effects and nonlocal exchange-correlation functionals applied to liquid hydrogen at high pressure.
Using first-principles molecular dynamics, we study the influence of nuclear quantum effects (NQEs) and nonlocal exchange-correlation density functionals (DFs) near molecular dissociation in liquid hydrogen. NQEs strongly influence intramolecular properties, such as bond stability, and are thus an essential part of the dissociation process. Moreover, by including DFs that account for either the...
متن کاملBenchmarking exchange-correlation functionals for hydrogen at high pressures using quantum Monte Carlo
Raymond C. Clay, III,1,* Jeremy Mcminis,2 Jeffrey M. McMahon,1 Carlo Pierleoni,3 David M. Ceperley,1 and Miguel A. Morales2 1Department of Physics, University of Illinois at Urbana-Champaign, Urbana, Illinois 61801, USA 2Lawrence Livermore National Laboratory, Livermore, California 94550, USA 3Department of Physical and Chemical Sciences, University of L’Aquila and CNISM UdR L’Aquila, Via Vetoi...
متن کاملDeorbitalization strategies for meta-generalized-gradient-approximation exchange-correlation functionals
We explore the simplification of widely used meta-generalized-gradient approximation (mGGA) exchangecorrelation functionals to the Laplacian level of refinement by use of approximate kinetic-energy density functionals (KEDFs). Such deorbitalization is motivated by the prospect of reducing computational cost while recovering a strictly Kohn-Sham local potential framework (rather than the usual g...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Physical Review B
سال: 2005
ISSN: 1098-0121,1550-235X
DOI: 10.1103/physrevb.72.035106