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At large scales, quantum systems may become advantageous over their classical counterparts at performing certain tasks. Developing tools to analyse these systems at the relevant scales, in a manner consistent with quantum mechanics, is…
Kohn-Sham density functional theory (DFT) is the workhorse of quantum chemistry, offering an attractive balance between accuracy and computational cost. Although exact in principle, DFT in practice relies on an approximation to the unknown…
The FFT of three-dimensional (3D) input data is an important computational kernel of numerical simulations and is widely used in High Performance Computing (HPC) codes running on a large number of processors. Performance of many scientific…
Density functional theory (DFT) is a widespread and effective tool in electronic structure calculations for ground-state electron systems. Its success has prompted exploration into the use of DFT for non-collective excited states. The delta…
Deep research agents extend the role of search engines from retrieving keyword-matched pages to synthesizing knowledge, fundamentally changing how humans interact with information. However, frontier systems remain proprietary, while…
Exploring the potential application of quantum computers in material design and drug discovery has attracted a lot of interest in the age of quantum computing. However, the quantum resource requirement for solving practical electronic…
Quantum--Mechanical methods that are both computationally fast and accurate are not yet available for electronic excitations having charge transfer character. In this work, we present a significant step forward towards this goal for those…
Real-time data processing is one of the central processes of particle physics experiments which require large computing resources. The LHCb (Large Hadron Collider beauty) experiment will be upgraded to cope with a particle bunch collision…
Quantum computing allows for the manipulation of highly correlated states whose properties quickly go beyond the capacity of any classical method to calculate. Thus one natural problem which could lend itself to quantum advantage is the…
We investigate how to concatenate different decoherence-free subspaces (DFSs) to realize scalable universal fault-tolerant quantum computation. Based on tunable $XXZ$ interactions, we present an architecture for scalable quantum computers…
An efficient O($N$) divide-conquer (DC) method based on localized natural orbitals (LNOs) is presented for large-scale density functional theories (DFT) calculations of gapped and metallic systems. The LNOs are non-iteratively calculated by…
With tens of petaflops supercomputers already in operation and exaflops machines expected to appear within the next 10 years, efficient parallel computational methods are required to take advantage of such extreme-scale machines. In this…
A major challenge in fault-tolerant quantum computation (FTQC) is to reduce both space overhead -- the large number of physical qubits per logical qubit -- and time overhead -- the long physical gate sequences per logical gate. We prove…
The implementation of a full electronic structure calculation code on a hybrid parallel architecture with Graphic Processing Units (GPU) is presented. The code which is on the basis of our implementation is a GNU-GPL code based on…
Consider the following distributed optimization scenario. A worker has access to training data that it uses to compute the gradients while a server decides when to stop iterative computation based on its target accuracy or delay…
Linear computation coding is concerned with the compression of multidimensional linear functions, i.e. with reducing the computational effort of multiplying an arbitrary vector to an arbitrary, but known, constant matrix. This paper…
We propose a new scalable platform for quantum computing (QC) -- an array of optically trapped symmetric-top molecules (STMs) of the alkaline earth monomethoxide (MOCH$_3$) family. Individual STMs form qubits, and the system is readily…
Quantum computing promises to speed up some of the most challenging problems in science and engineering. Quantum algorithms have been proposed showing theoretical advantages in applications ranging from chemistry to logistics optimization.…
We present QEst, a procedure to systematically generate approximations for quantum circuits to reduce their CNOT gate count. Our approach employs circuit partitioning for scalability with procedures to 1) reduce circuit length using…
One of the most promising techniques used for studying the electronic properties of materials is based on Density Functional Theory (DFT) approach and its extensions. DFT has been widely applied in traditional solid state physics problems…