A5064233148- Advanced Chemical Physics Studies
- Parallel Computing and Optimization Techniques
- Spectroscopy and Quantum Chemical Studies
- Catalysis and Oxidation Reactions
- Advanced Data Storage Technologies
- Quantum Computing Algorithms and Architecture
- Cloud Computing and Resource Management
- Blind Source Separation Techniques
- Mediterranean and Iberian flora and fauna
- Crystallography and molecular interactions
- Molecular spectroscopy and chirality
- Free Radicals and Antioxidants
- Molecular Junctions and Nanostructures
- Chemical Thermodynamics and Molecular Structure
- Marine and coastal plant biology
- Neural Networks and Applications
- Sesquiterpenes and Asteraceae Studies
- Low-power high-performance VLSI design
- Physics of Superconductivity and Magnetism
- Quantum and electron transport phenomena
- Advanced Memory and Neural Computing
- Speech Recognition and Synthesis
- Speech and Audio Processing
- Distributed and Parallel Computing Systems
Iowa State University
2018-2023
Ames National Laboratory
2018-2023
A discussion of many the recently implemented features GAMESS (General Atomic and Molecular Electronic Structure System) LibCChem (the C++ CPU/GPU library associated with GAMESS) is presented. These include fragmentation methods such as fragment molecular orbital, effective potential orbital methods, hybrid MPI/OpenMP approaches to Hartree-Fock, resolution identity second order perturbation theory. Many new coupled cluster theory have been in GAMESS, multiple levels density functional/tight...
The primary focus of GAMESS over the last 5 years has been development new high-performance codes that are able to take effective and efficient advantage most advanced computer architectures, both CPU accelerators. These efforts include employing density fitting fragmentation methods reduce high scaling well-correlated (e.g., coupled-cluster) as well developing novel can optimal graphical processing units other modern Because accurate wave functions be very complex, an important...
Electronic structure calculations have the potential to predict key matter transformations for applications of strategic technological importance, from drug discovery material science and catalysis. However, a predictive physicochemical characterization these processes often requires accurate quantum chemical modeling complex molecular systems with hundreds thousands atoms. Due computationally demanding nature electronic complexity modern high-performance computing hardware, chemistry...
Electronic structure theory (especially quantum chemistry) has thrived and become increasingly relevant to a broad spectrum of scientific endeavors as the sophistication both computer architectures software engineering advanced. This article provides brief history advances in hardware software, from early days IBM mainframes current emphasis on accelerators modern programming practices.
Energy-proportional computing is one of the foremost constraints in design next generation exascale systems. These systems must have a very high FLOP-per-watt ratio to be sustainable, which requires tremendous improvements power efficiency for modern This paper focuses on processor—as still biggest contributor usage—by considering both its core and uncore subsystems. The describes those processor functions that are not handled by core, such as L3 cache on-chip interconnect, contributes...
Energy efficiency and energy-proportional computing have become a central focus in modern supercomputers. With the exascale throughput purported to be bound by 20 MW power wall, there is an urgent need for systems. Apart from processor cores DRAM, other chip components (typically collectively denoted as uncore) increasingly important contributors total system power. In this paper, uncore frequency scaling (UFS) explored with respect its effect on latencies bandwidths. Next, UFS core dynamic...
Energy efficiency and energy-proportional computing have become a central focus in modern supercomputers. These supercomputers should provide high throughput per unit of power to be sustainable terms operating cost failure rates. In this paper, power-bounded strategy is proposed that maximizes parallel application performance under given constraint. The dynamically allocates core, uncore, memory domains within node maximize budget. Experiments on 20-core Haswell-EP platform for real-world...
A generalized, projection-based transformation of the method-agnostic Fock operator in various ab initio fragment-based quantum chemistry methods has been developed for treatment interfragment covalent bonds. This freezes relevant localized molecular orbital associated with each bond, thereby restricting variational subspace fragment wave functions, order to maintain proper physical characteristics involved In addition, sets orbitals that would lead multiple occupancy certain are explicitly...
The following topics are dealt with: computer simulation; discrete event learning (artificial intelligence); multi-agent systems; parallel processing; health care; formal specification; data visualisation; medical computing; analysis.
Dual inline memory modules (DIMMs) built with double data rate of the 4th generation (DDR4) synchronous dynamic random access (SDRAM) are widely used in current components high performance computing (HPC) systems. Since modern parallel applications becoming more intensive, improvements technology crucial for sustained performance. DDR4 provides higher reliability, availability, and serviceability than other DDR memories do so. essentially operates at a frequency lower voltage compared its...
An alternative formulation of the non-orthogonal molecular orbital model electronic structure theory is developed based on expansion inverse overlap matrix. From this model, a hierarchy ab initio fragment-based quantum chemistry methods, referred to as nth-order expanded are using minimal number approximations, each which frequently employed in intermolecular interaction theory. These novel methods compared existing and implications those significant differences, where they exist, between...