QM Simulations Inc. was formed in June 2016 in Silicon Valley, California. Our sister company LongXun Inc. was formed in May 2015 in Beijing China. Our goal is to provide the scientific community with the most advanced technologies and tools for material simulations.

We convert the rapid developments in computing powers, simulation methods, and mathematical algorithms into powerful material simulation tools to help to understand, design and discover new materials for both academic researches and industrial R&D.

We develop software and hardware integrated solutions, hence provide a full service for the users. We also conduct training and workshops for our customers, let them grow together with our products as a PWmat family.


We are consisted with top material scientists, computer scientists and hardware engineers. Members of our group are world leaders in the field of electronic structure calculations and algorithm developments, having decades of experience in developing new methods and codes. It is thus the purpose of our company to bring these methods to their fruitions and to provide the community with the most advanced tools based both on our own researches and on the newest developments in this field.

We are dedicated to material simulations using modern quantum mechanical methods (e.g., density functional theory). One unique feature of our products is to run on GPU, hence they can be many times faster than the CPU counterparts. Our products are suitable for a variaty of users, in particular: (1) large simulation groups with access to large GPU clusters; (2) begining material simulation groups in need of both software and hardware; and (3) experimental groups who want to perform simple ab initio calculations. For (1), we provide the PWmat package which scales to hundreds of GPUs. For (2), and (3), we provide a turn-key solution with integrated hardware and software system (our GPU Mstation). We believe our product has at least 5 times higher performance/cost ratio compared to similar products in the market.


Bringing the best thinking together, we want to build a sustainable man-made material World.

Yang Wei Co-founder

Entrepreneur and technology activist. After graduating from Tsinghua University, Beijing and Cornell University, she worked for Sun Microsystems, Oracle to expert in web service Security, ERP system integration and large data business analytics.

Dr. Weile Jia CTO

Weile is an expert in High-performance computing. After completing his Ph.D in high performance computing from Chinese Academy of Sciences and Lawrence Berkeley Lab. Weile continues his research in algorithm optimization on GPU cluster.

Dr. Su-Huai Wei Scientific Advisory Board

Dr. Wei is Chair Professor and Director of Materials and Energy Division at Beijing Computational Science Research Center. He is a Fellow of both the American Physical Society and the Materials Research Society. Before he joins CSRC, he was an Institute Research Fellow at NREL Aka National Renewable Energy Laboratory.

Why Us

Our current products are developed on top of the previous open source codes, and are built on our extensive knowledge and know-how for material simulations, especially for large scale electronic structure calculations using density functional theory (DFT). While our current product (PWmat) contains standard DFT functionalities like selfconsistent calculations, atomic relaxation and molecular dynamics, our future products will include more functionalities and new methods all based on our own innovations and algorithms developments.