|
|
|
题名
|
作者
|
年代
|
出处
|
被引量
|
| 1 | The joint automated repository for various integrated simulations (JARVIS) for data-driven materials design显示文摘The Joint Automated Repository for Various Integrated Simulations(JARVIS)is an integrated infrastructure to accelerate materials discovery and design using density functional theory(DFT),classical force-fields(FF),and machine learning(ML)techniques.JARVIS is motivated by the Materials Genome Initiative(MGI)principles of developing open-access databases and tools to reduce the cost and development time of materials discovery,optimization,and deployment. | Kamal Choudhary Kevin F.Garrity Andrew C.E.Reid Brian DeCost Adam J.Biacchi Angela R.Hight Walker Zachary Trautt Jason Hattrick-Simpers A.Gilad Kusne Andrea Centrone Albert Davydov Jie Jiang Ruth Pachter Gowoon Cheon Evan Reed Ankit Agrawal Xiaofeng Qian Vinit Sharma Houlong Zhuang Sergei V.Kalinin Bobby G.Sumpter Ghanshyam Pilania Pinar Acar Subhasish Mandal Kristjan Haule David Vanderbilt Karin Rabe Francesca Tavazza | 2020 | npj Computational Materials2020，，1： | 10 |
| 2 | Soft self-consistent pseudopotentials in a generalized eigenvalue formalism显示文摘 | | 1990 | Acta Phys Rev B1990，41，11： | 1 |
| 3 | First-principles study of structural, vibrational,and lattice dielectric properties of hafnium oxide显示文摘 | ZHAO Xin-yuan David Vanderbilt | 2002 | Phys Rev B2002，65，： | 1 |
| 4 | Soft self-consistent pseudopotentials in a generalized eigenvalue formalism 显示文摘 | David Vanderbilt | 1990 | Phys Rev B1990，41，11： | 1 |
| 5 | A Monte Carlo simulated annealing approach to optimization over continuous variables 显示文摘 | David Vanderbilt Steven G Louie | 1984 | Journal of Computational Physics1984，56，： | 1 |
| 6 | Electronic correlation in nearly free electron metals with beyond-DFT methods显示文摘For more than three decades,nearly free-electron elemental metals have been a topic of debate because the computed bandwidths are significantly wider in the local density approximation to density-functional theory(DFT)than indicated by angle-resolved photoemission(ARPES)experiments.Here,we systematically investigate this using first principles calculations for alkali and alkaline-earth metals using DFT and various beyond-DFT methods such as meta-GGA,G0W0,hybrid functionals(YS-PBE0,B3LYP),and LDA+eDMFT.We find that the static non-local exchange,as partly included in the hybrid functionals,significantly increase the bandwidths even compared to LDA,while the G0W0 bands are only slightly narrower than in LDA.The agreement with the ARPES is best when the local approximation to the self-energy is used in the LDA+eDMFT method.We infer that even moderately correlated systems with partially occupied s orbitals,which were assumed to approximate the uniform electron gas,are very well described in terms of short-range dynamical correlations that are only local to an atom. | Subhasish Mandal Kristjan Haule Karin M.Rabe David Vanderbilt | 2022 | npj Computational Materials2022，，1： | 0 |
| 7 | Systematic beyond-DFT study of binary transition metal oxides显示文摘Various methods going beyond density functional theory(DFT),such as DFT+U,hybrid functionals,meta-GGAs,GW,and DFTembedded dynamical mean field theory(eDMFT),have been developed to describe the electronic structure of correlated materials,but it is unclear how accurate these methods can be expected to be when applied to a given strongly correlated solid.It is thus of pressing interest to compare their accuracy as they apply to different categories of materials.Here we introduce a novel paradigm in which a chosen set of beyond-DFT methods is systematically and uniformly tested on a chosen class of materials.For a first application,we choose the target materials to be the binary transition metal oxides FeO,CoO,MnO,and NiO in their antiferromagnetic phase and present a head-to-head comparison of spectral properties as computed using the various methods.We also compare with available experimental angle-resolved photoemission spectroscopy(ARPES),inverse-photoemission spectroscopy,and with optical absorption.For the class of compounds studied here,we find that both B3LYP and eDMFT reproduce the experiments quite well,with eDMFT doing best,in particular when comparing with the ARPES data. | Subhasish Mandal Kristjan Haule Karin M.Rabe David Vanderbilt | 2019 | npj Computational Materials2019，，1： | 0 |
您所在的机构暂未开通此部分的功能，请联系管理员