Projector-Free Capped-Fragment Scheme within Density Functional Embedding Theory for Covalent and Ionic Compounds.
Sign Up to like & getrecommendations! Published in 2021 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.1c00285
Abstract: Quantum-mechanics-(QM)-based simulations now routinely aid in understanding and even discovering new chemistries involving molecules and materials exhibiting desired functionalities. Ab initio correlated wavefunction (CW) theories systematically improve QM methods, with many exhibiting high accuracy. However,… read more here.
Keywords: density functional; embedding theory; functional embedding; density ... See more keywords
Density functional embedding for periodic and nonperiodic diffusion Monte Carlo calculations
Sign Up to like & getrecommendations! Published in 2018 at "Physical Review B"
DOI: 10.1103/physrevb.98.085138
Abstract: We present density functional embedding for diffusion Monte Carlo calculations (DMC). Using two test systems, an H chain and a Be slab, we demonstrate the feasibility and show that the approach can give high-quality results.… read more here.
Keywords: density functional; carlo calculations; functional embedding; monte carlo ... See more keywords
Identifying Functions of Proteins in Mice With Functional Embedding Features
Sign Up to like & getrecommendations! Published in 2022 at "Frontiers in Genetics"
DOI: 10.3389/fgene.2022.909040
Abstract: In current biology, exploring the biological functions of proteins is important. Given the large number of proteins in some organisms, exploring their functions one by one through traditional experiments is impossible. Therefore, developing quick and… read more here.
Keywords: identifying functions; functions proteins; mice functional; embedding features ... See more keywords