{"id":1218563,"url":"https://alion.io/job/psiquantum-computational-chemist-gpu-acceleration-2","title":"Computational Chemist - GPU Acceleration","company":{"id":1616,"name":"PsiQuantum","domain":"psiquantum.com","url":"https://alion.io/company/psiquantum","size_band":"51-200","is_staffing_agency":false,"employer_type":"direct","is_intermediary":false,"listed_via":null,"ats_vendor":"Greenhouse","truth_index":{"grade":"C","score":65,"open_postings":63,"ghost_share":0.587,"stale_share":0,"repost_share":0,"time_to_fill_p50_days":null,"computed_at":"2026-09-28T05:45:00Z"}},"role":"Science & Research","role_family":"Science & Research","seniority":null,"employment_type":"full_time","work_mode":"on_site","remote_scope":null,"remote_scope_basis":null,"remote_working_hours":null,"hiring_geo_confidence":"structured","locations":["Palo Alto, United States"],"countries":["US"],"hiring_countries":[],"hiring_countries_total":0,"salary":{"min":151800,"max":178400,"currency":"USD","period":"year","gross":null,"usd_annual":178400},"salary_estimate":null,"experience_years_min":null,"visa_sponsorship":false,"relocation_package":false,"has_equity":true,"technologies":[{"name":"C++","optional":false},{"name":"CUDA","optional":false},{"name":"CUDA Toolkit","optional":false},{"name":"Fortran","optional":false},{"name":"HPC","optional":false},{"name":"Python","optional":false},{"name":"ROCm","optional":false},{"name":"C","optional":true},{"name":"MPI","optional":true}],"status":"live","first_seen_at":"2026-08-27T16:40:02Z","employer_posted_date":"2026-09-25","last_verified_at":"2026-09-28T21:51:43Z","board_verified":true,"closed_at":null,"days_open":32,"trust":{"level":"ok","repost_count":0,"flags":["company_stale"],"days_open":31},"description":"PsiQuantum's mission is to build the first useful quantum computers: machines capable of delivering the breakthroughs the field has long promised. Since our founding in 2016, our singular focus has been to build and deploy million-qubit, fault-tolerant quantum systems. \nQuantum computers harness the laws of quantum mechanics to solve problems that even the most advanced supercomputers or AI systems will never reach. Their impact will span energy, pharmaceuticals, finance, agriculture, transportation, materials, and other foundational industries. \nOur architecture and approach is based on silicon photonics. By leveraging the advanced semiconductor manufacturing industry, including partners like GlobalFoundries, we use the same high-volume processes that already produce billions of chips for telecom and consumer electronics. Photonics offers natural advantages for scale: photons don't feel heat, are immune to electromagnetic interference, and integrate with existing cryogenic cooling and standard fiber-optic infrastructure. \nThat approach has since been tested at the highest level of scrutiny the U.S. government applies to emerging technology, and it has held up. In 2025, PsiQuantum closed a $1 billion funding round that valued the company at $7 billion. In 2026, the U.S. Department of Commerce signed a $100 million Letter of Intent under the CHIPS and Science Act, followed by a $125 million agreement with DARPA under Stage C of its Quantum Benchmarking Initiative, PsiQuantum's most valuable U.S. government agreement to date. This year, we also broke ground on our utility-scale quantum computer in Brisbane, Australia, and continued building out our Chicago site. Victor Peng, our CEO, and co-founder Jeremy O'Brien, now Executive Chairman, lead a team and board that reflects how seriously the world is taking this build, joined this year by Intel's Lip-Bu Tan and Atomico's Niklas Zennström. \nPsiQuantum also develops the algorithms and software needed to make these systems commercially valuable. Our application, software, and industry teams work directly with leading Fortune 500 companies, including Airbus, Lockheed Martin, Mercedes-Benz, Boehringer Ingelheim, and Mitsubishi Chemical, to prepare quantum solutions for real-world impact. \nQuantum computing is not an extension of classical computing. It represents a fundamental shift, and a path to mastering challenges that cannot be solved any other way. The potential is enormous, and we now have the funding, the government validation, and the sites under construction to make it real. \nJob Summary:\nWant to be at the forefront of using high-performance computing, GPU acceleration, computational chemistry, and quantum computing to solve challenging problems in chemistry and materials science? \nPsiQuantum is seeking a Computational Chemist with strong GPU acceleration and scientific software development expertise to join our Quantum Solutions team. You will develop and optimize computational chemistry algorithms and scientific workflows for modern heterogeneous computing platforms, with particular emphasis on AMD and NVIDIA GPUs. \nYou will work at the intersection of computational chemistry, electronic-structure theory, high-performance computing, and fault-tolerant quantum computing. A major focus of this role will be accelerating computationally demanding chemistry workloads, improving end-to-end computational pipelines, and enabling efficient integration between classical HPC/GPU calculations and emerging quantum-computing workflows. \nYou will collaborate closely with computational chemists, quantum algorithm researchers, and scientific software developers to identify performance bottlenecks, design scalable numerical algorithms, and translate state-of-the-art computational chemistry methods into robust, high-performance implementations. \nThis role offers the opportunity to conduct publishable scientific research while developing computational capabilities that can operate at the scale required for industrially relevant chemistry and materials problems.\nResponsibilities:\nDevelop, implement, and optimize computational chemistry and electronic-structure algorithms for GPU-accelerated computing platforms.\nDesign scientific software capable of efficiently utilizing NVIDIA and AMD GPU architectures, as well as conventional CPU-based HPC systems.\nProfile and optimize computational kernels, memory movement, parallelism, and end-to-end scientific workflows to improve performance and scalability.\nDevelop computational pipelines that combine best-in-class classical approaches, including HPC and GPU acceleration, with fault-tolerant quantum-computing workflows.\nIdentify computational bottlenecks in electronic-structure and quantum-chemistry methods and develop algorithmic and software solutions to address them.\nImplement and optimize numerical methods relevant to electronic-structure calculations, including tensor contractions, linear algebra, iterative solvers, and related computational primitives.\nWork closely with computational chemists and quantum algorithm researchers to benchmark and validate GPU-accelerated classical methods against emerging quantum algorithms.\nContribute to the architecture and development of scalable scientific software used for molecular and materials simulations.\nEvaluate emerging GPU programming frameworks, libraries, and hardware capabilities and determine how they can improve computational chemistry workloads.\nParticipate in scientific collaborations and technical discussions across chemistry, physics, materials science, quantum computing, and high-performance computing teams.\nDocument software and research results and contribute to internal technical reports, scientific publications, and presentations. \nExperience/Qualifications:\nPh.D. in computational chemistry, theoretical chemistry, computational physics, materials science, computer science, or a closely related field, or equivalent relevant experience.\nStrong understanding of computational chemistry or electronic-structure methods, such as density functional theory, wave-function-based quantum chemistry, atomistic simulation, or related numerical methods.\nDemonstrated experience developing or optimizing GPU-accelerated scientific software.\nExperience programming for GPU or heterogeneous computing environments, for example using CUDA, HIP/ROCm, or comparable GPU programming frameworks.\nExperience working with NVIDIA and/or AMD GPU architectures and understanding of GPU performance considerations such as memory hierarchy, data movement, parallel execution, and kernel performance.\nStrong experience with high-performance computing and parallel scientific workloads.\nProficiency in scientific programming and algorithm development using C++, C, Fortran, and/or Python, with the ability to work effectively in large scientific software codebases.\nExperience profiling, benchmarking, and optimizing scientific applications.\nStrong numerical and computational problem-solving skills and the ability to translate mathematical algorithms into efficient software implementations.\nAbility to work effectively in a collaborative, interdisciplinary research environment spanning chemistry, physics, materials science, HPC, and quantum computing. \nPreferred Qualifications \nExperience developing GPU implementations of electronic-structure or quantum-chemistry methods.\nExperience with both NVIDIA CUDA and AMD HIP/ROCm ecosystems, including porting or maintaining scientific software across GPU architectures.\nExperience optimizing large computational pipelines rather than individual kernels alone, including CPU/GPU scheduling, asynchronous execution, data movement, and distributed GPU workloads.\nExperience with GPU-accelerated scientific libraries or frameworks for dense/sparse linear algebra, tensor operations, FFTs, or related numerical workloads.\nExperience with distributed-memory HPC environments using technologies such as MPI in combination with multi-GPU computing.\nExperience developing, extending, or contributing to large-scale scientific software for electronic structure, quantum chemistry, or materials modeling.\nExperience with DMRG, tensor-network methods, or other strongly correlated electronic-structure methods, particularly implementations involving large tensor contractions or GPU acceleration.\nExperience with coupled-cluster, configuration-interaction, multireference, or other advanced wave-function-based electronic-structure methods.\nExperience with quantum embedding, localized orbital methods, active-space approaches, or reduced electronic models derived from first-principles calculations.\nExperience applying or evaluating quantum-computing algorithms for electronic-structure, chemistry, or materials-science applications.\nExperience developing portable performance-critical software targeting multiple accelerator architectures.\nStrong track record of scientific software contributions and/or peer-reviewed publications. \nPsiQuantum provides equal employment opportunity for all applicants and employees. PsiQuantum does not unlawfully discriminate on the basis of race, color, religion, sex (including pregnancy, childbirth, or related medical conditions), gender identity, gender expression, national origin, ancestry, citizenship, age, physical or mental disability, military or veteran status, marital status, domestic partner status, sexual orientation, genetic information, or any other basis protected by applicable laws.\nNote: PsiQuantum will only reach out to you using an official PsiQuantum email address and will never ask you for bank account information as part of the interview process. Please report any suspicious activity  .\nWe are not accepting unsolicited resumes from employment agencies.\nBase pay is one part of the total compensation package. Full-time roles are eligible for equity and benefits. Our compensation ranges reflect the cost of labor across multiple U.S. geographic markets, and we pay based on defined geographic zones. This position may be filled within one of the following U.S. geographic zones, each with its own salary range.\nActual compensation may vary outside of these ranges and is dependent on various factors including, but not limited to, a candidate's qualifications, relevant education and training, competencies, experience, geographic location, business needs, and internal equity. Your recruiter can share more details about the salary range applicable to your location during the hiring process. \nZone 1 - Bay Area and NYC \nZone 2 - Examples include Los Angeles and Washington DC \nZone 3 - Examples include Austin, Chicago, and Sacramento \nZone 4 - Examples include Nashville and Phoenix/Tempe and many remote locations \nThis position includes the following benefits: competitive health coverage for you and your dependents, 401(k) with company match, equity grants, access to financial wellness tools and planning resources, wellness benefits, family support programs, life and disability insurance, paid leave programs, company-designated paid holidays, discretionary time off (DTO), and an end-of-year company shutdown. Some of these benefits have eligibility requirements and may vary based on location, role, or employment status. Many of these benefits are subsidized or fully paid for by the company. \nThe estimated annual base salary range for this role is: \nZone 1\n$151,800—$178,400 USD\nZone 2\n$136,700—$160,600 USD\nZone 3\n$121,500—$142,700 USD\nZone 4\n$106,300—$124,900 USD","description_format":"text","description_chars":11535,"description_truncated":false,"requirements":{"experience_years_min":null,"management_years_min":null,"team_size_min":null,"manages_managers":false,"education":{"level":"phd","optional":false},"security_clearance":false,"languages":[]},"benefits":["Equity"],"hiring_locations":[],"hiring_excludes":[],"relocation_offered":false,"industries":["Manufacturing"],"lifecycle":[{"event":"open","at":"2026-09-25T11:28:39Z"}],"liveness":{"score":28,"band":"fade","label":"Fading","p_open":1,"p_active":0.376,"p_room":0.75,"age_days":31,"expected_fill_days":40,"reasons":["conf:3","stale_co","velocity","win:late"],"computed_at":"2026-09-28T05:45:00Z"},"pay":{"stated_usd_annual":178400,"is_top_pay":true},"html_url":"https://alion.io/job/psiquantum-computational-chemist-gpu-acceleration-2","json_url":"https://alion.io/job/psiquantum-computational-chemist-gpu-acceleration-2.json","meta":{"generated_at":"2026-09-28T22:56:41Z","cache_seconds":300,"methodology":"https://alion.io/methodology","terms":"https://alion.io/terms","contact":"https://alion.io/contact","api":"https://alion.io/developers","usage":{"tier":"crawler","counted_by":"address","units_charged":1,"used_today":576,"day_limit":5000,"remaining_today":4424,"minute_limit":60,"resets_at":"2026-09-29T00:00:00Z"}}}