A New Mixing of Nonlocal Exchange and Nonlocal Correlation with Multiconfiguration Pair-Density Functional Theory

The Journal of Physical Chemistry Letters
Riddhish PandharkarLaura Gagliardi

Abstract

We propose a hybrid multiconfiguration pair-density functional theory (HMC-PDFT) that is a weighted average of complete-active-space self-consistent-field (CASSCF) and multiconfiguration pair-density functional theory (MC-PDFT) energies with a semiempirical parameter to control the fraction of CASSCF energy. We also explore a more general two-parameter hybrid method with a scaled correlation energy that allows us to compare to the recently proposed λ-MC-PDFT method. We scan the parameter space for the scaled-correlation method using test sets consisting of electronic excitation energies and diatomic bond energies, and we find no significant improvement by introducing the scaling parameter. We find that unscaled HMC-PDFT offers significantly improved accuracy over both CASSCF and the original MC-PDFT for a wide range of systems, and we present as an example of this approach "tPBE0", the "translated" MC-PDFT generalization of the popular PBE0 hybrid Kohn-Sham density functional.

References

Aug 1, 1991·Physical Review. a·F Moscardó, E San-Fabián
Feb 17, 2011·The Journal of Chemical Physics·Kamal SharkasAndreas Savin
Sep 22, 2011·The Journal of Chemical Physics·Julien ToulouseCarlo Adamo
Jan 10, 2012·The Journal of Chemical Physics·Emmanuel Fromager
Aug 3, 2012·The Journal of Chemical Physics·Kamal SharkasJulien Toulouse
Sep 9, 2014·Journal of Chemical Theory and Computation·Giovanni Li ManniLaura Gagliardi
Apr 12, 2016·Journal of Chemical Theory and Computation·Jacob Fosso-TandeA Eugene DePrince
Dec 22, 2016·Accounts of Chemical Research·Laura GagliardiJunwei Lucas Bao
May 3, 2018·The Journal of Chemical Physics·Cairedine Kalai, Julien Toulouse
Jul 3, 2018·Journal of Chemical Theory and Computation·Pierre-François LoosDenis Jacquemin
Jul 26, 2018·Chemical Reviews·Soumen GhoshDonald G Truhlar
Dec 13, 2018·The Journal of Physical Chemistry Letters·Prachi SharmaLaura Gagliardi
Jan 28, 2020·Journal of Chemical Theory and Computation·Pierre-François LoosDenis Jacquemin
Feb 27, 2020·Journal of Chemical Theory and Computation·Mohammad MostafanejadA Eugene DePrince

❮ Previous
Next ❯

Citations


❮ Previous
Next ❯

Related Concepts

Trending Feeds

COVID-19

Coronaviruses encompass a large family of viruses that cause the common cold as well as more serious diseases, such as the ongoing outbreak of coronavirus disease 2019 (COVID-19; formally known as 2019-nCoV). Coronaviruses can spread from animals to humans; symptoms include fever, cough, shortness of breath, and breathing difficulties; in more severe cases, infection can lead to death. This feed covers recent research on COVID-19.

Blastomycosis

Blastomycosis fungal infections spread through inhaling Blastomyces dermatitidis spores. Discover the latest research on blastomycosis fungal infections here.

Nuclear Pore Complex in ALS/FTD

Alterations in nucleocytoplasmic transport, controlled by the nuclear pore complex, may be involved in the pathomechanism underlying multiple neurodegenerative diseases including Amyotrophic Lateral Sclerosis and Frontotemporal Dementia. Here is the latest research on the nuclear pore complex in ALS and FTD.

Applications of Molecular Barcoding

The concept of molecular barcoding is that each original DNA or RNA molecule is attached to a unique sequence barcode. Sequence reads having different barcodes represent different original molecules, while sequence reads having the same barcode are results of PCR duplication from one original molecule. Discover the latest research on molecular barcoding here.

Chronic Fatigue Syndrome

Chronic fatigue syndrome is a disease characterized by unexplained disabling fatigue; the pathology of which is incompletely understood. Discover the latest research on chronic fatigue syndrome here.

Evolution of Pluripotency

Pluripotency refers to the ability of a cell to develop into three primary germ cell layers of the embryo. This feed focuses on the mechanisms that underlie the evolution of pluripotency. Here is the latest research.

Position Effect Variegation

Position Effect Variagation occurs when a gene is inactivated due to its positioning near heterochromatic regions within a chromosome. Discover the latest research on Position Effect Variagation here.

STING Receptor Agonists

Stimulator of IFN genes (STING) are a group of transmembrane proteins that are involved in the induction of type I interferon that is important in the innate immune response. The stimulation of STING has been an active area of research in the treatment of cancer and infectious diseases. Here is the latest research on STING receptor agonists.

Microbicide

Microbicides are products that can be applied to vaginal or rectal mucosal surfaces with the goal of preventing, or at least significantly reducing, the transmission of sexually transmitted infections. Here is the latest research on microbicides.