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Proof of Concept
Two validated materials demonstrate platform capability and methodology breakthrough
ReOsSSe₂
Complete DFT+SOC package under MIT License
- •688.5 meV Rashba splitting (highest reported for 2D materials)
- •First Re-Os heterometallic 2D dichalcogenide
- •Zero prior literature as of October 2025
- •Purpose: Demonstrates computational capabilities
FeTeSe Aperiodic SC
METHODOLOGY VALIDATION
- •First systematic aperiodic structure discovery
- •Aperiodic arrangement maintained thermodynamic stability after DFT relaxation
- •The breakthrough: Opens infinite materials design space beyond 230 crystal structures
- •First application: Topological qubit architecture
Active Platform
Proprietary FIQS methodology (trade secret)
- •Systematic exploration of aperiodic phase space
- •ReOsSSe₂ proves DFT capabilities (free demo)
- •FeTeSe validates methodology (patent-pending)
- •Platform actively discovering candidates
- •Future materials available after patent filing + NDA
How It Works
High-level process (methodology details remain trade secret)
TARGET
AI identifies high-value material candidates in chosen vertical. Internet research verifies zero prior literature—ensuring true novelty
DESIGN
Proprietary coordinate generation creates custom crystal structure files (.CIF) with aperiodic atomic arrangements outside traditional 230 space groups
VALIDATE
Rigorous DFT+SOC calculations confirm thermodynamic stability. FeTeSe (October 2025): Aperiodic structure maintained through relaxation—proving methodology works
ANALYZE
Comprehensive property extraction including but not limited to: band structure, Wannier interpolation, phonons, topological invariants, Rashba splitting, Berry curvature, DOS, spin texture. Custom Python automation + publication-quality visualizations
LICENSE
Patent-pending compositions available for evaluation. Exclusive windows, complete DFT datasets, custom Python tools, synthesis protocols, co-authorship
SYNTHESIZE
Collaboration with university labs and corporate R&D for experimental validation. CVD, MBE, or solution-based synthesis
ReOsSSe₂: First Re-Os Heterometallic 2D Dichalcogenide
73 Dirac points (36× more than graphene). Fully validated Type-II Dirac semimetal with thermodynamic stability (ΔE = -3.58 eV) and 688.5 meV Rashba splitting energy (highest reported for 2D materials, 2.1× above prior state-of-art) with α_R = 1.26 eV·Å parameter (second-highest globally, highest for single-layer materials).
Freely Available Structure Data | Discovered in Petawawa, Ontario
TOPOLOGY
Dirac points (36× more than graphene). Type-II Dirac semimetal with 8-band Fermi surface. Most topologically complex 2D material discovered.
STABILITY
Thermodynamically stable (12× below synthesis threshold). More stable than MoS₂. CVD synthesis 600-900°C confirmed feasible.
RASHBA
688.5 meV splitting energy (highest for 2D materials, 2.1× above prior record). Plus α_R = 1.26 eV·Å (second-highest globally, highest for single-layer). Giant dual-metric spin-orbit coupling for room-temp spintronics.
FREE DATA
Free .cif file available for synthesis and verification. ReOsSSe₂ validates the platform capability—the discovery methodology is what's valuable.
Aperiodic Materials Design
Systematic aperiodic discovery platform accesses infinite design space beyond 230 periodic structures. Every aperiodic atomic site has unique local environment—enabling emergent properties impossible in periodic crystals. Applications span entire materials science spectrum: quantum computing, energy storage, catalysis, photonics, superconductivity, spintronics, neuromorphic computing.
What Are Aperiodic Materials?
Conventional Periodic Materials:
- •Repeating unit cells (graphene, MoS₂, most materials)
- •Properties limited by translational symmetry
- •Well-understood, widely studied
Aperiodic Materials:
- •Non-repeating atomic arrangements (quasicrystals, designer disorder)
- •Break symmetry constraints—access hidden quantum states
- •Largely unexplored design space for topological materials
Unique Properties
Aperiodic arrangements enable exotic electronic structures: enhanced spin-orbit coupling, non-trivial band topology, localized states, fractal density of states, novel active sites—impossible in periodic materials.
DFT Validation
Full DFT+SOC relaxation and band structure calculations for aperiodic systems. Specialized techniques for non-periodic boundary conditions and large supercells.
Universal Applications
Topological quantum computing, spintronics (enhanced Rashba), 2D magnets (frustrated magnetism), catalysis (designer active sites), energy storage, photovoltaics—aperiodic design applies to any quantum material class.
Methodology Validation (October 2025): FeTeSe aperiodic topological superconductor demonstrates that stable aperiodic materials can be systematically discovered via computational methodology. Aperiodic structure maintained thermodynamic stability through rigorous DFT relaxation—validating systematic access to infinite aperiodic phase space. Patent filing November 4, 2025. This isn't one material—it's validation of a fundamentally new approach to computational materials discovery.
Why Partner With Kyle Clouthier
Independent computational materials researcher with validated platform for discovering stable aperiodic materials outside traditional 230 space groups. Self-taught in DFT+SOC, Python automation, and AI-assisted discovery workflows. You work directly with me—no corporate layers, just focused innovation.
FeTeSe evaluation licenses: 5 slots available (patent filing November 2025). ReOsSSe₂ complete dataset FREE to demonstrate platform capabilities.
Validated Platform
My ReOsSSe₂ discovery: 688.5 meV Rashba splitting (highest reported for 2D materials), zero prior literature. FeTeSe: Aperiodic structure maintained through DFT relaxation—proving my methodology systematically accesses stable non-periodic configurations that databases can't find.
Direct Collaboration
You work directly with me—no account managers, no corporate bureaucracy. I license the materials I discover (patent protected), while keeping my discovery methodology as a permanent trade secret. One-on-one communication throughout the evaluation process.
Complete Analysis Tools
I develop custom Python analysis scripts for every material—automated convergence monitoring, publication-quality visualizations, band structure extraction, patent readiness checklists. Partners receive tailored scripts for their evaluation, not just raw DFT output. AI-assisted workflows accelerate every stage from targeting to validation.
Evaluation License Includes
About Kyle Clouthier
Independent computational materials researcher specializing in DFT+SOC calculations for quantum materials discovery. Based in Petawawa, Ontario, Canada.
Background
Advanced DFT methodology and systematic discovery approach. Proven results without institutional overhead. Validated platform with ReOsSSe₂ discovery.
Technical Expertise
Quantum ESPRESSO, Wannier90, custom aperiodic design framework. Specialized in spin-orbit coupling, noncollinear magnetism, topological band structures, Rashba systems, non-periodic calculations.
Location
Petawawa, Ontario, Canada. Proximity to Chalk River Nuclear Labs. ITAR-free materials research. Government partnership opportunities available.