Solving the Kohn-Sham Eigenproblem Within A Common Library Approach to Software Development in Elect

来源 :第八届工业与应用数学国际大会 | 被引量 : 0次 | 上传用户：linsc

【摘要】

：

　　The Electronic Structure Library(ESL)is a new initiative to create an online repository of software for use within electronic structure codes.One of the aim

【作者】

：

CorsettiFabiano;

【机构】

：

CIC nanoGUNE

【出处】

：

第八届工业与应用数学国际大会

【发表日期】

：

2015年期

下载到本地 , 更方便阅读

下载此文赞助VIP

声明 : 本文档内容版权归属内容提供方 , 如果您对本文有版权争议 , 可与客服联系进行内容授权或下架

论文部分内容阅读

　　The Electronic Structure Library(ESL)is a new initiative to create an online repository of software for use within electronic structure codes.One of the aims of the ESL is to give members of the community access to a diverse range of Kohn-Sham eigensolvers,in the form of fully functioning libraries.We focus on the libOMM library implementing the orbital minimization method,and discuss its efficiency for codes using a basis of finite-range atomic orbitals.

其他文献

Stochastic Dynamical Descriptions of Living Processes and Nonequilibrium Thermodynamics and Steady-S

　　Nonequilibrium thermodynamics(NET)concerns with transport processes.On a mesoscopic level and in terms of statistical descriptions of dynamics,various trans

会议

Kinetic Monte Carlo Simulations of Multicellular Aggregate Self-Assembly in Biofabrication

　　We present a 3D lattice model to study self-assembly of multicellular aggregates by using kinetic Monte Carlo(KMC)simulations.This model is developed to des

会议

A Stochastic Multiscale Model That Explains the Segregation of Axonal Microtubules and Neurofilament

　　The shape and function of an axon is dependent on its cytoskeleton,including microtubules,neurofilaments and actin.Neurofilaments accumulate abnormally in a

会议

Bilinearity in Spatiotemporal Integration of Synaptic Inputs

　　Based on asymptotic analysis of a passive cable model,we derive a bilinear spatiotemporal dendritic integration rule for a pair of time-dependent synaptic i

会议

Kinetic Dissection of Recycling Vesicle Pool at the Calyx of Held Synapse

　　In combination of electrophysiology and theoretical analysis,we developed a novel approach to quantify the kinetics of vesicle recycling with exquisite sign

会议

The Neural Mechanism of Optimal Limb Coordination in Crustacean Swimming

　　Long-tailed crustaceans swim by rhythmically moving limbs called swimmerets.Over the entire biological range of animal size and paddling frequency,movements

会议

Global Value Chain Research and its extensions

　　The expansion of global trade in the several past decades is characterized by increasing international fragmentation of production,where production processe

会议

Sparse Correction for Coupled Cluster Calculations

　　The coupled-cluster method is a highly accurate wavefunction method solving a many-body Schrodinger's equation.However,its computational complexity scales a

会议

Numerical Approaches for Solving the Optimal Transport Problem in the Strong-interaction Limit of De

　　For strongly interacting electronic systems,the Kohn-Sham formulation of density-functional theory leads to an optimal transport problem with Coulomb cost f

会议

Subthreshold Oscillations,Multiple Delays,and Rhythms in the Olfactory System

　　Olfactory processing in the brain exhibits a number of rhythms,which signify enhanced coherence among many neurons.While the faster gamma rhythm is generate

会议

Solving the Kohn-Sham Eigenproblem Within A Common Library Approach to Software Development in Elect

与本文相关的学术论文