Accurate condensed-phase quantum chemistry
Accurate condensed-phase quantum chemistry
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DOI：
10.1201/9781439808375
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发表时间：
2010-08
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影响因子：
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通讯作者：
F. Manby
中科院分区：
文献类型：
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作者：
F. Manby
周期系统原子轨道基上的拉普拉斯变换二阶Moller-Plesset方法。Izmaylov和Gustavo E. Scuseria方法实现细节RI基扩展基对屏蔽距离屏蔽拉普拉斯求积正交点之间的关系变换和收缩算法晶格求和对称性基准计算RI近似AO-LT-MP2应用周期系统中相关计算的密度拟合Martin Schutz，Denis Usvyat，Marco Lorenz，Cesare Pisani，Lorenzo Maschio，Silvia Casassa和Migen Halo分子LMP2计算中的DF周期LMP2计算中的DF周期系统中的局部直接空间拟合多极校正倒数拟合直接倒数拟合解耦拟合检验计算拟合基组一般计算参数测向精度准则测向参数调整三种DF方钠石方案：基准计算增量方法-用于扩展系统的基于波函数的相关方法BeatePaulus和HermannStoll增量方法一般思想对金属的扩展对表面吸附的扩展应用对具有带隙的系统的应用对第2族和第12族金属的应用对CeO2和石墨烯上的吸附的应用结晶固体中电子相关的分级方案StephenNola，作者：Peter Bygrave，Neil L. Allan，Michael J. Gillan，Simon Binnie，and Frederick R. Manby结果概述晶体氢化锂的性质LiH的表面（001）能氟化锂氖的其它方法的校准大型系统的静电嵌入多体膨胀Erin Dahlke Speetzen，Hannah R. Leverentz，Hai Lin，and Donald G. Truhlar多体方法静电嵌入式多体方法EE-MB EE-MB-CE性能成本模拟中的使用将EE-MB扩展到块体蒙特卡罗模拟的路线分子动力学固体中的电子相关：离域和定域轨道方法因此，Hirata，Olaseni Sode，穆拉特Zeli，和Tomomi Shimazaki离域轨道方法应用定域轨道方法应用从头算Monte-液态水的卡洛模拟。艾伦和弗雷德里克R. Manby理论多体膨胀相互作用的空间划分相互作用的量子力学描述相互作用的经典描述自洽诱导计算阻尼周期边界条件实例二体相互作用三体相互作用水分子团簇液态水
Laplace transform second-order Moller-Plesset methods in the atomic orbital basis for periodic systems Artur F. Izmaylov and Gustavo E. Scuseria Method Implementation details RI basis extension Basis pair screening Distance screening Laplace quadratures Relation between quadrature points Transformation and contraction algorithms Lattice summations Symmetry Benchmark calculations RI approximation AO-LT-MP2 applications Density fitting for correlated calculations in periodic systems Martin Schutz, Denis Usvyat, Marco Lorenz, Cesare Pisani, Lorenzo Maschio, Silvia Casassa and Migen Halo DF in molecular LMP2 calculations DF in periodic LMP2 calculations Local direct-space fitting in periodic systems Multipole-corrected-reciprocal fitting Direct-reciprocal-decoupled fitting Test calculations Fitting basis sets General computational parameters DF accuracy criteria Adjustment of DF parameters Performance of the Three DF Schemes Sodalite: a benchmark calculation The method of increments-a wavefunction-based correlation method for extended systems Beate Paulus and Hermann Stoll The method of increments General ideas Extension to metals Extension to surface adsorption Applications Application to systems with a band gap Application to group 2 and 12 metals Application to adsorption on CeO2 and graphene The hierarchical scheme for electron correlation in crystalline solids Stephen Nola, Peter Bygrave, Neil L. Allan, Michael J. Gillan, Simon Binnie, and Frederick R. Manby Overview of results Properties of crystalline lithium hydride Surface (001) energy of LiH Lithium fluoride Neon Calibration of other methods Electrostatically embedded many-body expansion for large systems Erin Dahlke Speetzen, Hannah R. Leverentz, Hai Lin, and Donald G. Truhlar Many-body methods Electrostatically embedded many-body methods EE-MB EE-MB-CE Performance Cost Use in simulations Routes for extending EE-MB to the bulk Monte carlo simulations Molecular dynamics Electron correlation in solids: delocalized and localized orbital approaches So Hirata, Olaseni Sode, Murat Keceli, and Tomomi Shimazaki Delocalized orbital approach Methods Applications Localized orbital approach Methods Applications Ab-initio Monte-Carlo simulations of liquid water Darragh P. O'Neill, Neil L. Allan and Frederick R. Manby Theory Many-body expansion Spatial partitioning of interactions Quantum-mechanical description of interactions Classical description of interactions Self-consistent induction calculations Damping Periodic-boundary conditions Examples Two-body interactions Three-body interactions Water clusters Liquid water