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Variational quantum eigensolver ans\"atze hold considerable promise for ground-state energy calculations on near-term quantum hardware, yet most promising ansatz designs currently strongly depend on how well the molecular orbital basis…
We devise an efficient practical method for computing the Kohn-Sham exchange-correlation potential corresponding to a Hartree-Fock electron density. This potential is almost indistinguishable from the exact-exchange optimized effective…
We consider multi-agent, convex optimization programs subject to separable constraints, where the constraint function of each agent involves only its local decision vector, while the decision vectors of all agents are coupled via a common…
The coupled cluster method (CCM) is a method of quantum many-body theory that may provide accurate results for the ground-state properties of lattice quantum spin systems even in the presence of strong frustration and for lattices of…
Minimizing functionals in the space of probability distributions can be done with Wasserstein gradient flows. To solve them numerically, a possible approach is to rely on the Jordan-Kinderlehrer-Otto (JKO) scheme which is analogous to the…
We present a new method to accelerate real time-time dependent density functional theory (rt-TDDFT) calculations with hybrid exchange-correlation functionals. For large basis set, the computational bottleneck for large scale calculations is…
The polarization of light is critical in various applications, including quantum communication, where the photon polarization encoding a qubit can undergo uncontrolled changes when transmitted through optical fibers. Bends in the fiber,…
This paper presents a novel neighboring extremal approach to establish the neighboring optimal guidance (NOG) strategy for fixed-time low-thrust multi-burn orbital transfer problems. Unlike the classical variational methods which define and…
We propose here an alternative interpretation of the fermi-linarization approach to interacting electron systems, based on the requirement that the coefficients of the linearized operators are Clifford-like variables, whose anticommutator…
Multi-center transition metal complexes (MCTMs) with magnetically interacting ions have been proposed as components for information processing devices and storage units. For any practical application of MCTMs as magnetic units, it is…
We study proximal random reshuffling for minimizing the sum of locally Lipschitz functions and a proper lower semicontinuous convex function without assuming coercivity or the existence of limit points. The algorithmic guarantees pertaining…
The two-dimensional frustrated next nearest neighbor Heisenberg model on the square lattice is a prime example for a spin system where quantum fluctuations can either destroy or stabilize magnetic order. The phase boundaries and staggered…
This paper presents a fast algorithm for full-polarisation, direction dependent calibration in radio interferometry. It is based on Wirtinger's approach to complex differentiation. Compared to the classical case, and under reasonable…
The reciprocal function, 1/x, is important for many real-time algorithms. It is used in a large variety of algorithms from areas ranging from iterative estimation to machine learning. Many of these algorithms are iterative in nature and…
We derive a local approximation for the correlation energy in two-dimensional electronic systems. In the derivation we follow the scheme originally developed by Colle and Salvetti for three dimensions, and consider a Gaussian approximation…
Semi-local density functionals for the exchange-correlation energy of electrons are extensively used as it produce realistic and accurate results for finite and extended systems. The choice of techniques play crucial role in constructing…
The precise description of quantum nuclear fluctuations in atomistic modelling is possible by employing path integral techniques, which involve a considerable computational overhead due to the need of simulating multiple replicas of the…
We suggest and implement a new Monte Carlo strategy for correlated models involving fermions strongly coupled to classical degrees of freedom, with accurate handling of quenched disorder as well. Current methods iteratively diagonalise the…
This paper investigates a Hamilton-Jacobi (HJ) analysis to solve finite-horizon optimal control problems for high-dimensional systems. Although grid-based methods, such as the level-set method [1], numerically solve a general class of HJ…
The electronic and magnetic properties of concentrated and diluted ferromagnetic semiconductors are investigated by using the Kondo lattice model, which describes an interband exchange coupling between itinerant conduction electrons and…