KOSTECH - ASAP

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OUR PRODUCT

ASAP

(Atomistic Simulation Advanced Platform)

AB Initio 방법을 활용한 Material Modelling을 위한 플랫폼

ASAP(Atomistic Simulation Advanced Platform)는 Automistic Cacluation의 생성, 관리(steering), 분석에 특화된 솔루션입니다.

강력한 structure builder, 다양한 algorithmic workflow, 로컬 및 원격 계산 제어 기능, 그리고 결과 분석을 위한 종합적인 도구들을 포함하고 있습니다.

- Interactive GUI linked to powerful solvers (EMT, SIESTA, TranSIESTA, Quantum Espresso) with built-in downloaders

- Ready to use: ASAP is supplied as a ready-to-use package with all necessary libraries and solvers

- Cross Platform: Linux, Mac, Windows

- Local and remote control run: Flexible set, data acquisition from remote HPC facility. Note: Two-factor authentication is not supported

- Several workflows for material modelling: Single Point, Geometry Optimization, Molecular Dynamics, Equation of State, Automated Convergence tools (BZ sampling, mesh cutoff), Nudged Elastic Band, Phonons and vibrations, Optical response, Electronic Transport calculations, Fitting interaction potentials with analytic functions. Batch jobs

STRUCTURE BUILDER

ASAP Structure Builder는 연구 대상 시스템을 구성하고, 시각화하며, 다양한 방식으로 조작할 수 있는 강력한 도구입니다.

Support a variety of molecular structure formats

Database of molecules and crystal structures

Nanoparticle, nanoribbon & nanotube builder

Custom slabs and supercell builder

Interactive structure manipulation

WORKFLOWS

ASAP workflows는 사용자가 복잡한 작업을 수행할 수 있도록 안내하도록 설계되어 있습니다.

Core Workflows

Single-point calculations

Geometry Optimization

Molecular Dynamics (MD)

Equation Of State (EOS)

Local Density of States (LDOS)

Specialized Dynamics & Reactions

Nudged Elastic Band

Interfacial Energy Tool

Interaction Energy

Optical Response

Phonons & Vibrations

Convergence & Validation Tools

Convergence Tools: Mesh cutoff

Convergence Tools: BZ sampling

Quality Check Tools

Transport Module Workflows (ASAP Pro Transport Only)

Electronic Transport Calculations

Transport Device Geometry Optimization

Transport Postprocessing

CALCULATORS

SIESTA 4.1 & TranSIESTA 4.1

SIESTA 5.0 & TranSIESTA 5.0

SIESTA 5.2 & TranSIESTA 5.2

Quantum Espresso 6.7

Quantum Espresso 7.x

TOOLS

SIESTA Downloader

Quantum ESPRESSO Downloader

COMPREHENSIVE ANALYSIS TOOLS

ASAP Pro에는 복잡한 시뮬레이션 데이터를 해석할 수 있도록 다양한 도구들이 통합되어 있습니다.

Electronics properties (Core)

Fermi energy

Density Of States (DOS)

Partial Density of States (PDOS)

Band structure visualization

Single-particle energies: HOMO, LUMO

Projected molecular orbitals visualization (LDOS)

Charge analysis: Mulliken, Hirshfeld, Voronoi

Bader charge

Cube files creation for visualization

Interaction energy with and without the counterpoise correction

Potential & work function

Fermi surface

Core Workflows

Equation of state

Equilibrium volume

Bulk modulus

Analysis of Molecular Dynamics (MD) time series:

- Visualization of MD structure evolution during the MD run

- Radial Distribution Function (RDF)

- Computation of auto-correlation functions: MDS, RMSD, diffusion coefficient and VCF

Reactions & Geometry

Energy series

Transition state search

Reaction path visualization

3D visualization of molecular vibrations

ZPE correction

TRANSPORT MODULE ANALYSIS

이 도구들은 Transport 모듈에서만 제공되는 고유한 기능으로, 보다 정교한 분석 경험을 제공합니다.

Visualization of planar and macro-average of electrostatic potential across the device

Current and transmission at zero and finite bias

Electrodes and device density of states visualization at zero and finite bias

PDOS and zero and finite bias

k-point transmission visualization

Spin resolved plots for transmission and current (including spin difference and spin sum plots

Possibility to export the results in .csv and .txt formats

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한국시뮬레이션기술(주)

T.031-903-2061｜F.031-903-2076｜E. sales@kostech.co.kr

(10401) 경기도 고양시 일산동구 무궁화로18 남정시티프라자1차 804호

한국시뮬레이션기술(주)

T. 031-903-2061｜F.031-903-2076｜E. sales@kostech.co.kr

(10401) 경기도 고양시 일산동구 무궁화로18 남정시티프라자1차 804호

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