Computerized implementation of higher‐order electron‐correlation methods and their linear‐scaling divide‐and‐conquer extensions
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.24912
Abstract: We have implemented a linear‐scaling divide‐and‐conquer (DC)‐based higher‐order coupled‐cluster (CC) and Møller–Plesset perturbation theories (MPPT) as well as their combinations automatically by means of the tensor contraction engine, which is a computerized symbolic algebra system.… read more here.
Keywords: divide conquer; higher order; correlation methods; correlation ... See more keywords
Statistical shape modelling versus linear scaling: Effects on predictions of hip joint centre location and muscle moment arms in people with hip osteoarthritis.
Sign Up to like & getrecommendations! Published in 2019 at "Journal of biomechanics"
DOI: 10.1016/j.jbiomech.2019.01.031
Abstract: Marker-based dynamic functional or regression methods are used to compute joint centre locations that can be used to improve linear scaling of the pelvis in musculoskeletal models, although large errors have been reported using these… read more here.
Keywords: moment; location; shape; muscle ... See more keywords
Linear-Scaling Open-Shell MP2 Approach: Algorithm, Benchmarks, and Large-Scale Applications
Sign Up to like & getrecommendations! Published in 2021 at "Journal of Chemical Theory and Computation"
DOI: 10.1021/acs.jctc.1c00093
Abstract: A linear-scaling local second-order Møller–Plesset (MP2) method is presented for high-spin open-shell molecules based on restricted open-shell (RO) reference functions. The open-shell local MP2 (LMP2) approach inherits the iteration- and redundancy-free formulation and the completely… read more here.
Keywords: scaling open; shell mp2; linear scaling; shell ... See more keywords
Regularized Localized Molecular Orbitals in a Divide-and-Conquer Approach for Linear Scaling Calculations.
Sign Up to like & getrecommendations! Published in 2022 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.2c00142
Abstract: Non-orthogonal localized molecular orbitals (NOLMOs) have been employed as building blocks for the divide-and-conquer (DC) linear scaling method. The NOLMOs are calculated from subsystems and used for constructing the density matrix (DM) of the entire… read more here.
Keywords: divide conquer; localized molecular; linear scaling; approach linear ... See more keywords
Linear-Scaling Systematic Molecular Fragmentation Approach for Perturbation Theory and Coupled-Cluster Methods
Sign Up to like & getrecommendations! Published in 2022 at "Journal of Chemical Theory and Computation"
DOI: 10.1021/acs.jctc.2c00587
Abstract: The coupled-cluster (CC) singles and doubles with perturbative triples [CCSD(T)] method is frequently referred to as the “gold standard” of modern computational chemistry. However, the high computational cost of CCSD(T) [O(N7)], where N is the… read more here.
Keywords: linear scaling; fragmentation; lssmf ccsd; coupled cluster ... See more keywords
Sensitivity of Monte Carlo Simulations to Linear Scaling Relations
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Physical Chemistry C"
DOI: 10.1021/acs.jpcc.0c02706
Abstract: One approach to study reaction kinetics over metal nanoparticles is to combine linear scaling relations with kinetic Monte Carlo simulations. This methodology is based on the observation that adsorption energies commonly scale linearly with descriptors… read more here.
Keywords: scaling relations; monte carlo; sensitivity; carlo simulations ... See more keywords
Electronic and Potential Synergistic Effects of Surface-Doped P-O Species on Uniform Pd Nanospheres: Breaking the Linear Scaling Relationship toward Electrochemical Oxygen Reduction.
Sign Up to like & getrecommendations! Published in 2022 at "ACS applied materials & interfaces"
DOI: 10.1021/acsami.1c22935
Abstract: Developing efficient oxygen reduction reaction (ORR) electrocatalysts is critical to fuel cells and metal-oxygen batteries, but also greatly hindered by the limited Pt resources and the long-standing linear scaling relationship (LSR). In this study, ∼6… read more here.
Keywords: uniform nanospheres; oxygen reduction; scaling relationship; oxygen ... See more keywords
A Linear Scaling Relation for CO Oxidation on CeO2-Supported Pd
Sign Up to like & getrecommendations! Published in 2018 at "Journal of the American Chemical Society"
DOI: 10.1021/jacs.7b13624
Abstract: Resolving the structure and composition of supported nanoparticles under reaction conditions remains a challenge in heterogeneous catalysis. Advanced configurational sampling methods at the density functional theory level are used to identify stable structures of a… read more here.
Keywords: oxidation; ceo2 supported; linear scaling; scaling relation ... See more keywords
Linear scaling between microbial predator and prey densities in the global ocean
Sign Up to like & getrecommendations! Published in 2022 at "Environmental Microbiology"
DOI: 10.1111/1462-2920.16274
Abstract: Abstract It has been proposed that microbial predator and prey densities are related through sublinear power laws. We revisited previously published biomass and abundance data and fitted Power‐law Biomass Scaling Relationships (PBSRs) between marine microzooplankton… read more here.
Keywords: prey densities; microbial predator; predator prey; linear scaling ... See more keywords
Wind-invariant saltation heights imply linear scaling of aeolian saltation flux with shear stress
Sign Up to like & getrecommendations! Published in 2017 at "Science Advances"
DOI: 10.1126/sciadv.1602569
Abstract: Field data show insensitivity of particle trajectories to wind speed and support linear scaling of sand flux with wind stress. Wind-driven sand transport generates atmospheric dust, forms dunes, and sculpts landscapes. However, it remains unclear… read more here.
Keywords: saltation flux; flux; shear stress; linear scaling ... See more keywords