All-atom simulation 'RESCU' using density functional theory.
RESCUE / RESCU+ (Enhanced version of RESCU)
Chemical calculation software / Optimized to obtain high-precision large-scale DFT solutions, covering all functionalities.
Ab initio simulations are achieved by discretizing the Kohn-Sham equations on real-space grids using plane waves or atomic orbitals. This high performance derives from numerical analysis, parallel design, and parallel implementation. Based on advanced numerical analysis and parallel implementation, a state-of-the-art general-purpose Kohn-Sham DFT package enables the prediction of material properties on small-scale computing clusters. In addition to standard electronic structure analysis, density functional perturbation theory is implemented, allowing for the calculation of various response functions such as polarizability, phonon band structures, and optical properties.
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basic information
**Main Features** - Implemented in MATLAB and C language (no MATLAB license required) - Designed for large systems (up to 20,000 atoms) - DFPT implementation (e.g., dielectric 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 for 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 susceptibility - Spintronics (collinear, non-collinear, spin-orbit coupling (SOC)) - Phonons (finite difference based) - Large-scale Chebyshev filter subspace iteration (CFSI) solver
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Applications/Examples of results
**Main Features of RESCU+** ● Implemented in Fortran and Python ● Modularization, interface improvements with third-party tools, and enhancements in parallel processing, hardware portability, and performance ● Capable of handling ultra-large atomic systems with over 100,000 atoms ● Dipole moments, Mulliken charges ● 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 methods ● Lattice defects ● Band alignment / band offset ● Equation of state
Detailed information
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When graphene comes into contact with boron nitride (BN) sheets, its heterostructure changes to a wavy form, altering its electronic structure. RESCU calculated this material, which contains approximately 12,000 atoms in its unit cell.
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Two sheets of bilayer black phosphorus (BP) have a certain angle, which affects the electronic structure. Using RESCU, we calculated the density and phonon-limited mobility of the BP structure containing approximately 8000 atoms.
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MoS2 is a dichalcogenide (TMDC), and this model contains vacancy defects. In RESCU, we can quickly relax this structure of 323 atoms using GPUs.
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In RESCU, you can calculate the potential shift with respect to the band alignment of the TMDC/water interface (here, MoS2).
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Even in a rapidly changing world, the philosophy of HuLinks has not changed since its founding. The greatness of humanity lies in our ability to think, create, and carve out a new tomorrow. We aim to contribute to society by providing carefully selected solutions that support this remarkable human ability—intellectual creation—while also offering a more comfortable environment and enhancing productivity.
