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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, an advanced atomistic simulator with versatility and predictive performance, enables all-atom simulation of materials using density functional theory, a solution to the Schrödinger equation. All-atom simulations are achieved by discretizing the Kohn-Sham equation on a real-space grid using plane waves and atomic trajectories. This high performance comes from numerical analysis, parallel design, and parallel implementation.

■Multifunctional large-scale DFT/DFPT solver

RESCU (Real-Space Electronic Structure Calculator) is optimized to obtain highly accurate large-scale system DFT solutions and covers all functions. More specifically, RESCU is a state-of-the-art general-purpose Kohn-Sham DFT package based on applied numerical analysis and parallelized implementation that enables prediction of material properties on small computer clusters. In addition to the usual electronic structure analysis, RESCU implements density functional perturbation theory that allows calculation of all response functions such as polarizability, phonon band structure, and optical properties.

■Main features

- Implemented in MATLAB and C language (no MATLAB license required) - Targeting large-scale systems (up to 20,000 atoms) ・DFPT implementation (e.g. permittivity tensor, dynamical matrix) ・Optical properties (e.g. dielectric constant, refractive index) ・Raman (e.g. tensor, spectrum, intensity) ・Handling of applied functionals such as DPT + EXX (hybrid) and DFT + U (Hubbard) ・Analysis tools such as density of states (DOS), partial density of states (PDOS), local density of states (LDOS), partial local density of states (PLDOS), band structure, band unfolding method, charge analysis, etc. ・Nonlinear optical sensitivity ・Spintronics (collinear, non-collinear, spin-orbit interaction (SOC)) ・Phonon (finite difference basis) ・Large-scale Chebyshev filter subspace iteration method (CFSI) solver

  • 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: 4 GB
Recommended: 8 GB or more

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

Windows 10
macOS 10.15 (Catalina) / 11 (Big Sur)
Ubuntu 18.04/20.04
Red Hat Enterprise Linux 7/8

About Company Handling This Product

Hulinks Co., Ltd.

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