Xin Li
Researcher at KTH Royal Institute of Technology
Stockholm County, Sweden
Summary
👤
Senior🎓
Top SchoolXin Li is a researcher and theoretical chemist with 11 years’ experience modeling photophysical properties and excited-state dynamics of optoelectronic materials, currently based at KTH Royal Institute of Technology. He combines deep expertise in quantum and computational chemistry with hands-on software development, having implemented GPU-accelerated exciton models and integral/gradient routines in tools like TeraChem and Lightspeed. Author of 100+ peer-reviewed papers with 3000+ citations, he bridges molecular dynamics, multiscale simulations and force-field development for organic–metal interfaces. Proficient in C/C++, CUDA, Fortran, Python and parallel programming (MPI/OpenMP), he translates sophisticated theory into high-performance code and practical simulation workflows. An unexpected strength is his track record of improving both electronic-structure libraries and classical force fields, enabling cross-scale studies from excitonic couplings to nanoparticle capacitance–polarizability.
11 years of coding experience
4 years of employment as a software developer
Doctor of Philosophy (PhD), Theoretical Chemistry, Doctor of Philosophy (PhD), Theoretical Chemistry at KTH Royal Institute of TechnologyDoctor of Philosophy (PhD), Applied Chemistry, Doctor of Philosophy (PhD), Applied Chemistry at East China University of Science and Technology
English, Chinese
Github Skills (16)
intermediate7
tricks7
pdc7
idris6
fmi6
cluster-computing5
paradox4
dub4
mpi4
cpp3
java-bytecode3
xmake3
co-simulation3
hpc2
cuda1
Programming languages (9)
Github contributions (5)
recoli/amber_to_gmx_by_XL
Jan 2015 - Oct 2016
Contributions:9 commits, 10 pushes, 2 branches in 1 year 9 months
VeloxChem/VeloxChem
Mar 2024 - Apr 2025
VeloxChem is a Python-based open source quantum chemistry software developed for computing molecular properties and a variety of spectroscopies from response theory.
Contributions:2 PRs, 344 pushes, 59 branches in 1 year
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