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Date: Fri Sep 3 22:54:00 2021
Subject: 21.09.03 Computational Chemistry Postdoctoral Researcher, Lawrence Berkeley National Labs, CA

Computational Chemistry Postdoctoral Researcher - 93557
Department:  CR-Computational Research

Main Focus: Developing scalable numerical algorithms and high performance
implementations to enable scientific discovery through advanced computing.

Lawrence Berkeley National Labs (LBNL, Computational
Research Division ( has an opening for 
a Computational Chemistry Postdoctoral Researcher - Employee 
to join the team.

In this exciting role, you will focus mainly on developing scalable 
numerical algorithms and high performance implementations to enable 
scientific discovery through advanced computing. The postdoc will 
participate in research activities related to the development of new 
mathematical formulations and algorithms for performing large-scale 
electronic structure calculations and molecular simulations required 
to model chemical reaction and dynamics of rare events for 
non-equilibrium systems using a variety of computational approaches. 

What You Will Do:
Develop efficient algorithms for solving the Kohn-Sham density functional 
theory eigenvalue problem.

Apply low rank approximation techniques such as the interpolative 
separable density fitting (ISDF) method to reduce the computational 
complexity of highly accurate electronic structure methods.

Study and compare a variety of methods such as dynamic mode 
decomposition, diffusion map and sketchmap for computing chemical 
reaction coordinates.

Develop deep reinforcement learning based methods for transition path 

Implement algorithms on the DOE leadership computing platforms consisting 
of CPUs and GPUs.

Additional Responsibilities as needed:
Develop efficient algorithms for data reduction and analytics.

Analyze the algorithmic complexity and parallel scalability of new 
computational approaches.

Interact with physical scientists to deploy algorithms in application 

What is Required:
Requires a Ph.D in Mathematics, Computer Science, Physical sciences 
(physics, chemistry and materials science), Computational Science 
or Engineering within the last 3 years, with a strong background 
in computational chemistry, computational physics or materials science.

Knowledge of chemical reaction, e.g. transition state theory, molecular 
dynamics and Monte Carlo simulation.

The ability to program proficiently in a high-level programming language, 
such as C++/C/FORTRAN, and should have experience in parallel computing 
and be able to use MPI and OpenMP.

Familiar with electronic structure, molecular dynamics and Monte Carlo 
software tools.

Ability to communicate effectively.

Demonstrated ability to prepare research results for publication 
and presentation at seminars and scientific meetings.

Desired Qualifications:
Knowledge of performance optimization for scientific software.

Knowledge and experience with machine learning techniques is a plus.

The ability to program on GPUs.

Postdoctoral Scholars - This is a full-time 1 year, postdoctoral 
appointment with the possibility of renewal based upon satisfactory 
job performance, continuing availability of funds and ongoing operational 
needs. You must have less than <number> years of paid postdoctoral 
experience. Salary for Postdoctoral positions depends on years 
of experience post-degree.

This position is represented by a union for collective bargaining 

Salary will be predetermined based on postdoctoral step rates.

This position may be subject to a background check. Any convictions will 
be evaluated to determine if they directly relate to the responsibilities 
and requirements of the position. Having a conviction history will not 
automatically disqualify an applicant from being considered for 

Work will be primarily performed at Lawrence Berkeley National Lab, 
1 Cyclotron Road, Berkeley, CA.

How To Apply
Apply directly online at 
and follow the on-line instructions to complete the application process.

Berkeley Lab is committed to Inclusion, Diversity, Equity and 
Accountability (IDEA, 
and strives to continue building community with these shared values 
and commitments.

Berkeley Lab is an Equal Opportunity and Affirmative Action Employer. 
We heartily welcome applications from women, minorities, veterans, 
and all who would contribute to the Labs mission of leading scientific 
discovery, inclusion, and professionalism. In support of our diverse 
global community, all qualified applicants will be considered for 
employment without regard to race, color, religion, sex, sexual 
orientation, gender identity, national origin, disability, age, 
or protected veteran status.

Know your rights, click here 
for the supplement: "Equal Employment Opportunity is the Law" and 
the Pay Transparency Nondiscrimination Provision 
under 41 CFR 60-1.4.
How To Apply
Apply directly online at and follow the on-line instructions to complete the application process.
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