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Kalman Szenes

Publications and source records attributed to Kalman Szenes.

5 recordsLinked to original sources

Python in the front, party in the Backline: compiling quantum workloads across CPUs, GPUs, and FPGAs

Moving from quantum research and development to production-grade, fault-tolerant quantum workload execution remains one of the most significant challenges facing quantum platform builders. While Python frameworks have enabled an easy entry point for quantum algorithm design, the low-latency requirements for real-time quantum error correction (QEC) demand performance that traditional interpreted environments cannot provide. FPGAs and ASICs play a central role at these layers, but their specialized programming models make development rigid and time-consuming. CPUs, GPUs, and other accelerators introduce a different challenge: as infrastructure becomes increasingly heterogeneous, programming across different devices and their associated abstractions becomes more complex. Allowing researchers to write workloads in high-level languages that map to low-latency execution across diverse distributed target platforms will enable the development of key infrastructure for utility-scale quantum systems. For this, we introduce $\textit{Backline}$, a heterogeneous compilation and runtime framework built within PennyLane and Catalyst. Backline allows us to design and build quantum-classical workloads for high-performance and low-latency devices, with compilation directly from a Python interface through MLIR. We demonstrate the compilation and execution of several quantum workloads with low-latency data movement across a mix of CPUs, GPUs, and FPGAs, for both local and distributed remote hardware targets, all from a vendor-agnostic Python frontend. With an AMD VPK120 FPGA board as the controller, issuing each round from its hardware-handshake engine, we measured median steady-state round-trip latencies over RoCE v2 of $2.305~\mu$s to an AMD Ryzen Threadripper PRO CPU and $4.5~\mu$s to an AMD Instinct MI210 GPU across $10^6-1$ rounds per path, demonstrating microsecond-scale synchronous co-processing.

quant-ph

Efficient Implementation of the Spin-Free Renormalized Internally-Contracted Multireference Coupled Cluster Theory

In this paper, an efficient implementation of the renormalized internally-contracted multreference coupled cluster with singles and doubles (RIC-MRCCSD) into the ORCA quantum chemistry program suite is reported. To this end, Evangelista's Wick&d equation generator was combined with ORCA's native AGE code generator in order to implement the many-body residuals required for the RIC-MRCCSD method. Substantial efficiency gains are realized by deriving a spin-free formulation instead of the previously reported spin-orbital version developed by some of us. Since AGE produces parallelized code, the resulting implementation can directly be run in parallel with substantial speedups when executed on multiple cores. In terms of runtime, the cost of RIC-MRCCSD is shown to be between single-reference RHF-CCSD and UHF-CCSD, even when active space spaces as large as CAS(14,14) are considered. This achievement is largely due to the fact that no reduced density matrices (RDM) or cumulants higher than three-body enter the formalism. The scalability of the method to large systems is furthermore demonstrated by computing the ground-state of a vitamin B12 model comprised of an active space of CAS(12, 12) and 809 orbitals. In terms of accuracy, RIC-MRCCSD is carefully compared to second- and approximate fourth-order $n$-electron valence state perturbation theories (NEVPT2, NEVPT4(SD)), to the multireference zeroth-order coupled-electron pair approximation (CEPA(0)), as well as to the IC-MRCCSD from Kohn. In contrast to RIC-MRCCSD, the IC-MRCCSD equations are entirely derived by AGE using the conventional projection-based approach, which, however, leads to much higher algorithmic complexity than the former as well as the necessity to calculate up to the five-body RDMs. Remaining challenges such as the variation of the results with the flow, a free parameter that enters the RIC-MRCCSD theory, are discussed.

physics.chem-ph

QCMaquis 4.0: Multi-Purpose Electronic, Vibrational, and Vibronic Structure and Dynamics Calculations with the Density Matrix Renormalization Group

QCMaquis is a quantum chemistry software package for general molecular structure calculations in a matrix product state/matrix product operator formalism of the density matrix renormalization group (DMRG). It supports a wide range of features for electronic structure, multi-component (pre-Born-Oppenheimer), anharmonic vibrational structure, and vibronic calculations. In addition to the ground and excited state solvers, QCMaquis allows for time propagation of matrix product states based on the tangent-space formulation of time-dependent DMRG. The latest developments include transcorrelated electronic structure calculations, very recent vibrational and vibronic models, and a convenient Python wrapper, facilitating the interface with external libraries. This paper reviews all the new features of QCMaquis and demonstrates them with new results.

physics.comp-ph

Striking the Right Balance of Encoding Electron Correlation in the Hamiltonian and the Wavefunction Ansatz

Multi-configurational electronic structure theory delivers the most versatile approximations to many-electron wavefunctions, flexible enough to deal with all sorts of transformations, ranging from electronic excitations, to open-shell molecules and chemical reactions. Multi-configurational models are therefore essential to establish universally applicable, predictive ab initio methods for chemistry. Here, we present a discussion of explicit correlation approaches which address the nagging problem of dealing with static and dynamic electron correlation in multi-configurational active-space approaches. We review the latest developments and then point to their key obstacles. Our discussion is supported by new data obtained with tensor network methods. We argue in favor of simple electrons-only correlator expressions that may allow one to define transcorrelated models in which the correlator does not bear a dependence on molecular structure.

physics.chem-ph

Domain-specific implementation of high order Discontinuous Galerkin methods in spherical geometry

We assess two domain-specific languages included in the GridTools ecosystem as tools for implementing a high-order Discontinuous Galerkin discretization of the shallow water equations. Equations in spherical geometry are considered, thus providing a blueprint for the application of domain-specific languages to the development of global atmospheric models. The results demonstrate that domain-specific languages designed for finite difference/volume methods can be successfully extended to implement a Discontinuous Galerkin solver.

math.NA