First principle calculation service
Starting from the fundamental equations of quantum mechanics
First-principles calculation is a computational method in physics, chemistry, and materials science that solves fundamental equations of quantum mechanics from scratch, without relying on experimental data or empirical parameters. It starts directly with the basic laws of nature— such as the Schrödinger equation—to predict the properties of materials or molecules. It has been widely applicated in material designing (such as catalyst, superconductors, spintronices, biomaterials design), nanodevice engineering, surface/interface engineering, pollution remediation, machine learning integration, high-throughput screening and so on.
We provide first principle calculation services using hzwtech software, focusing on density functional calculation (DFT) within periodic systems, quantum chemistry within low dimension materials, nonequilibrium greens function DFT calculations (NEGF-DFT) targeting on study device transport.
Density functional theory
Density functional theory calculation with periodic boundary condition is usually employed to study crystal, 2 dimensional material, surface/interface, amorphous and other systems. We provide DFT calculation services using DS-PAW and RESCU.
- DS-PAW is a DFT calculator using plane wave basis set and PAW pseudopotential
- RESCU (Real Space Electronic Structure CalcUlateor) is a DFT calculator targeting tens of thousands of atomic systems
Quantum chemistry
Quantum chemistry is a technique that is usually used to study molecules, clusters, oligomers, radicals and other low dimensional materials. We provide quantum chemistry calculation services using BDF (Beijing Density Functional).
- BDF is a quantum chemistry calculator using Gaussian basis sets
Nonequilibrium greens function DFT
Nonequilibrium greens function DFT is a technique that is widely used to study device transport without relying on experimental data or empirical parameters. We provide NEGF-DFT services using Nanodcal.
