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  2. Crystal Multifunctional Large-Scale System DFT / DFPT Solver RESCU+ (Hulinks Co., Ltd.)

Crystal Multifunctional Large-Scale System DFT / DFPT Solver RESCU+
Hulinks Co., Ltd.

About This Product

RESCU+ is a new and improved advanced atomic simulator with more advanced features than before, enabling all-atom simulation of materials using density functional theory (DFT) with a focus on molecular dynamics (MD) and ion dynamics. RESCU+ also implements an innovative method using machine learning for ion dynamics calculations, providing ultra-fast ab initio molecular dynamics (AIMD) calculations. RESCU+ (Real Space Electronic Structure Calculator Plus) is designed to obtain highly accurate large-scale system DFT solutions. More specifically, RESCU+ is optimized as a general-purpose Kohn-Sham DFT package with many features available in addition to the main features listed below. You can also use features such as AIMD and nudged elastic band (NEB) methods that are not implemented in RESCU. Improved modularity with a Python interface, a Fortran core, and a dedicated artificial intelligence module improves traditional parallelism and improves computation times, especially on cluster machines and supercomputers.

■Main features

・Implemented in Fortran and Python languages ・Modularization, improved interface with third-party tools, and improved parallelism, hardware portability, and performance ・Targets extremely large-scale atomic systems up to over 100,000 atoms ・Dipole moment, Mulliken charge ・Molecular dynamics (ab initio molecular dynamics (AIMD) / machine learning molecular dynamics (MLMD)) structural relaxation, nudged elastic band method ・Density, density of states (DOS) / partial density of states (PDOS), local density of states (LDOS), projected local density of states (projected LDOS), projected partial local density of states (projected PLDOS) ・Band structure and unfolding method ・Lattice defects ・Band alignment/band offset ・Equation of state

  • Product

    Crystal Multifunctional Large-Scale System DFT / DFPT Solver RESCU+

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1 Models of Crystal Multifunctional Large-Scale System DFT / DFPT Solver RESCU+

Image Part Number Price (excluding tax) Operating environment HDD Operating environment RAM Operating environment Processor Operating environment Compatible OS

RESCU+

Available upon quote

Minimum: 5-8 GB for typical installation
Recommended: SSD

Minimum: 8 GB
Recommended: 16 GB or more

Minimum: Intel/AMD x86-64 processor
Recommended: Intel / AMD x86-64 processor supporting 4Core / AVX2 instruction set

Ubuntu 18.04/20.04
Red Hat Enterprise Linux 7/8

About Company Handling This Product

Hulinks Co., Ltd.

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