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Deployment of modern TinyML tasks on small battery-constrained IoT devices requires high computational energy efficiency. Analog In-Memory Computing (IMC) using non-volatile memory (NVM) promises major efficiency improvements in deep neural…
The density-matrix renormalization group (DMRG) method, which can deal with a large active space composed of tens of orbitals, is nowadays widely used as an efficient addition to traditional complete active space (CAS)-based approaches. In…
Kohn-Sham Density Functional Theory (KS-DFT) provides the exact ground state energy and electron density of a molecule, contingent on the as-yet-unknown universal exchange-correlation (XC) functional. Recent research has demonstrated that…
Downfolding coupled cluster (CC) techniques are powerful tools for reducing the dimensionality of many-body quantum problems. This work investigates how ground-state downfolding formalisms can target excited states using non-Aufbau…
We develop a variant of the density matrix renormalization group (DMRG) algorithm for two-dimensional cylinders that uses a real space representation along the cylinder and a momentum space representation in the perpendicular direction. The…
This study presents a novel approach to applying data assimilation techniques for particle-based simulations using the Ensemble Kalman Filter. While data assimilation methods have been effectively applied to Eulerian simulations, their…
The amount of data processed in the cloud, the development of Internet-of-Things (IoT) applications, and growing data privacy concerns force the transition from cloud-based to edge-based processing. Limited energy and computational…
The exponential growth of computational workloads is surpassing the capabilities of conventional architectures, which are constrained by fundamental limits. In-memory computing (IMC) with RRAM provides a promising alternative by providing…
Ab initio quantum chemical methods for accurately computing interactions between molecules have a wide range of applications but are often computationally expensive. Hence, selecting an appropriate method based on accuracy and computational…
Simulations of quantum chemistry and quantum materials are believed to be among the most important potential applications of quantum information processors, but realizing practical quantum advantage for such problems is challenging. Here,…
High-Performance Computing (HPC) systems are the most powerful tools that we currently have to solve complex scientific simulations. Quantum computing (QC) has the potential to enhance HPC systems by accelerating the execution of specific…
Retrieval-Augmented Generation (RAG) enhances large language models (LLMs) by integrating external knowledge retrieval but faces challenges on edge devices due to high storage, energy, and latency demands. Computing-in-Memory (CIM) offers a…
We report cutting-edge performance results via mixed-precision spin adapted ab initio Density Matrix Renormalization Group (DMRG) electronic structure calculations utilizing the Ozaki scheme for emulating FP64 arithmetic through the use of…
We investigate the impact of choosing regressors and molecular representations for the construction of fast machine learning (ML) models of thirteen electronic ground-state properties of organic molecules. The performance of each…
The density matrix renormalization group (DMRG) of White 1992 remains to this day an integral component of many state-of-the-art methods for efficiently simulating strongly correlated quantum systems. In quantum chemistry, QC-DMRG became a…
This paper presents a heterogeneous adaptive mesh refinement (AMR) framework for efficient simulation of moderately stiff reactive problems. This framework features an elaborate subcycling-in-time algorithm along with a specialized…
The GW approach produces highly accurate quasiparticle energies, but its application to large systems is computationally challenging, which can be largely attributed to the difficulty in computing the inverse dielectric matrix. To address…
The density matrix renormalization group (DMRG) method has already proved itself as a very efficient and accurate computational method, which can treat large active spaces and capture the major part of strong correlation. Its application on…
Tailoring the performance of next-generation high entropy materials requires a deep understanding of the competition between entropy-driven random solid solution and enthalpy-driven chemical ordering. Investigating such order and disorder…
The cloud computing paradigm underlines data center and telecommunication infrastructure design. Heavily leveraging virtualization, it slices hardware and software resources into smaller software units for greater flexibility of…