Thats a unique idea.You should consider the following idea to enhance your idea so that it would impact uniquely: As the second component of SPARC (Simulation Package for Ab-initio Real-space Calculations),  present an accurate and efficient finite-difference formulation and parallel implementation of Density Functional Theory (DFT) for extended systems. Specifically, employing a local formulation of the electrostatics, the Chebyshev polynomial filtered self-consistent field iteration, and a reformulation of the non-local force component,  develop a finite-difference framework wherein both the energy and atomic forces can be efficiently calculated to within desired accuracies in DFT.  demonstrate using a wide variety of materials systems that SPARC achieves high convergence rates in energy and forces with respect to spatial discretization to reference plane-wave result; exponential convergence in energies and forces with respect to vacuum size for slabs and wires; energies and forces that are consistent and display negligible ‘egg-box’ effect; accurate properties of crystals, slabs, and wires; and negligible drift in molecular dynamics simulations.  also demonstrate that the ak and strong scaling behavior of SPARC is similar to ll-established and optimized plane-wave implementations for systems consisting up to thousands of electrons, but with a significantly reduced prefactor. Overall, SPARC represents an attractive alternative to plane-wave codes for performing DFT simulations of extended systems.#R##N#Program summary#R##N#Program title: SPARC#R##N##R##N#Catalogue identifier: AFBR_v1_0#R##N##R##N#Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AFBR_v1_0.html#R##N##R##N#Program obtainable from: CPC Program Library, Queen’s University, Belfast, N. Ireland#R##N##R##N#Licensing provisions: GNU GPL v3#R##N##R##N#No. of lines in distributed program, including test data, etc.: 93822#R##N##R##N#No. of bytes in distributed program, including test data, etc.: 1386659#R##N##R##N#Distribution format: tar.gz#R##N##R##N#Programming language: C/C++.#R##N##R##N#Computer: Any system with C/C++ compiler.#R##N##R##N#Operating system: Linux.#R##N##R##N#RAM: Problem dependent. Ranges from 80 GB to 800 GB for a system with 2500 electrons.#R##N##R##N#Classification: 7.3.#R##N##R##N#External routines: PETSc 3.5.3 (http://www.mcs.anl.gov/petsc), MKL 11.2 (https://software.intel.com/en-us/intel-mkl), and MVAPICH2 2.1 (http://mvapich.cse.ohio-state.edu/).#R##N##R##N#Does the new version supersede the previous version?: Yes#R##N##R##N#Nature of problem: Calculation of the static and dynamic properties of isolated and extended systems in the framework of Kohn–Sham Density Functional Theory (DFT).#R##N##R##N#Solution method:#R##N##R##N#High-order finite-difference discretization. Local reformulation of the electrostatics in terms of the electrostatic potential and pseudocharge densities. Application of Bloch-periodic and zero-Dirichlet boundary conditions on the orbitals in the direction of periodicity and vacuum, respectively. Application of periodic and Dirichlet boundary conditions on the electrostatic potential in the direction of periodicity and vacuum, respectively. Integration over the Brillouin zone for extended systems using the Monkhorst–Pack grid. Calculation of the electronic ground-state using the Chebyshev polynomial filtered self-consistent field iteration in conjunction with Anderson based extrapolation/mixing schemes. Reformulation of the non-local component of the force. Geometry optimization using the Polak–Ribiere variant of non-linear conjugate gradients with secant line search. NVE molecular dynamics using the leapfrog method. Parallelization via domain decomposition and over Brillouin zone integration.#R##N##R##N#Reasons for new version:#R##N##R##N#To enable the study of extended systems like crystals, slabs, and wires using SPARC.#R##N##R##N#Summary of revisions:#R##N##R##N#Incorporated the ability to study the static and dynamic properties of crystals, slabs, and wires.#R##N##R##N#Restrictions:#R##N##R##N#System size less than ∼4000∼4000 electrons. Local Density Approximation (LDA). Troullier–Martins pseudopotentials without relativistic or non-linear core corrections. Domain has to be cuboidal.#R##N##R##N#Running time:#R##N##R##N#Problem dependent. Timing results for selected examples provided in the paper.
['Swarnava Ghosh', 'Phanish Suryanarayana']
I am writing a research paper on a idea SPARC: Accurate and efficient finite-difference formulation and parallel implementation of Density Functional Theory: Isolated clusters
[{"from": "human", "value": "I am writing a research paper on a idea SPARC: Accurate and efficient finite-difference formulation and parallel implementation of Density Functional Theory: Isolated clusters"}, {"from": "gpt", "value": "Thats a unique idea.You should consider the following idea to enhance your idea so that it would impact uniquely: As the second component of SPARC (Simulation Package for Ab-initio Real-space Calculations),  present an accurate and efficient finite-difference formulation and parallel implementation of Density Functional Theory (DFT) for extended systems. Specifically, employing a local formulation of the electrostatics, the Chebyshev polynomial filtered self-consistent field iteration, and a reformulation of the non-local force component,  develop a finite-difference framework wherein both the energy and atomic forces can be efficiently calculated to within desired accuracies in DFT.  demonstrate using a wide variety of materials systems that SPARC achieves high convergence rates in energy and forces with respect to spatial discretization to reference plane-wave result; exponential convergence in energies and forces with respect to vacuum size for slabs and wires; energies and forces that are consistent and display negligible \u2018egg-box\u2019 effect; accurate properties of crystals, slabs, and wires; and negligible drift in molecular dynamics simulations.  also demonstrate that the ak and strong scaling behavior of SPARC is similar to ll-established and optimized plane-wave implementations for systems consisting up to thousands of electrons, but with a significantly reduced prefactor. Overall, SPARC represents an attractive alternative to plane-wave codes for performing DFT simulations of extended systems.#R##N#Program summary#R##N#Program title: SPARC#R##N##R##N#Catalogue identifier: AFBR_v1_0#R##N##R##N#Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AFBR_v1_0.html#R##N##R##N#Program obtainable from: CPC Program Library, Queen\u2019s University, Belfast, N. Ireland#R##N##R##N#Licensing provisions: GNU GPL v3#R##N##R##N#No. of lines in distributed program, including test data, etc.: 93822#R##N##R##N#No. of bytes in distributed program, including test data, etc.: 1386659#R##N##R##N#Distribution format: tar.gz#R##N##R##N#Programming language: C/C++.#R##N##R##N#Computer: Any system with C/C++ compiler.#R##N##R##N#Operating system: Linux.#R##N##R##N#RAM: Problem dependent. Ranges from 80 GB to 800 GB for a system with 2500 electrons.#R##N##R##N#Classification: 7.3.#R##N##R##N#External routines: PETSc 3.5.3 (http://www.mcs.anl.gov/petsc), MKL 11.2 (https://software.intel.com/en-us/intel-mkl), and MVAPICH2 2.1 (http://mvapich.cse.ohio-state.edu/).#R##N##R##N#Does the new version supersede the previous version?: Yes#R##N##R##N#Nature of problem: Calculation of the static and dynamic properties of isolated and extended systems in the framework of Kohn\u2013Sham Density Functional Theory (DFT).#R##N##R##N#Solution method:#R##N##R##N#High-order finite-difference discretization. Local reformulation of the electrostatics in terms of the electrostatic potential and pseudocharge densities. Application of Bloch-periodic and zero-Dirichlet boundary conditions on the orbitals in the direction of periodicity and vacuum, respectively. Application of periodic and Dirichlet boundary conditions on the electrostatic potential in the direction of periodicity and vacuum, respectively. Integration over the Brillouin zone for extended systems using the Monkhorst\u2013Pack grid. Calculation of the electronic ground-state using the Chebyshev polynomial filtered self-consistent field iteration in conjunction with Anderson based extrapolation/mixing schemes. Reformulation of the non-local component of the force. Geometry optimization using the Polak\u2013Ribiere variant of non-linear conjugate gradients with secant line search. NVE molecular dynamics using the leapfrog method. Parallelization via domain decomposition and over Brillouin zone integration.#R##N##R##N#Reasons for new version:#R##N##R##N#To enable the study of extended systems like crystals, slabs, and wires using SPARC.#R##N##R##N#Summary of revisions:#R##N##R##N#Incorporated the ability to study the static and dynamic properties of crystals, slabs, and wires.#R##N##R##N#Restrictions:#R##N##R##N#System size less than \u223c4000\u223c4000 electrons. Local Density Approximation (LDA). Troullier\u2013Martins pseudopotentials without relativistic or non-linear core corrections. Domain has to be cuboidal.#R##N##R##N#Running time:#R##N##R##N#Problem dependent. Timing results for selected examples provided in the paper."}]