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Two-line elements are widely used for space operations to predict the orbit with a moderate accuracy for 2-3 days. Local optimization methods, such as the nonlinear least squares method with differential corrections, can estimate a TLE as…
In this work, we investigate the fidelity of orbital optimization in variational Monte Carlo to improve diffusion Monte Carlo results on correlated magnetic systems, using CrSBr as a model system. We compare the performance of different…
A local embedding and effective downfolding scheme has been developed and implemented in the auxiliary-field quantum Monte Carlo (AFQMC) method. A local cluster in which electrons are fully correlated is defined and the frozen orbital…
In this paper, we propose an orbital iteration based parallel approach for electronic structure calculations. This approach is based on our understanding of the single-particle equations of independent particles that move in an effective…
A review of the Loop Algorithm, its generalizations, and its relation to some other Monte Carlo techniques is given. The loop algorithm is a Quantum Monte Carlo procedure which employs nonlocal changes of worldline configurations,…
Linear scaling methods, or O(N) methods, have computational and memory requirements which scale linearly with the number of atoms in the system, N, in contrast to standard approaches which scale with the cube of the number of atoms. These…
We have used the stabilized spin-polarized jellium model to calculate the equilibrium sizes of metal clusters. Our self-consistent calculations in the local spin-density approximation show that for an $N$-electron cluster, the equilibrium…
We introduce a method for solving a self consistent electronic calculation within localized atomic orbitals, that allows us to converge to the complete basis set (CBS) limit in a stable, controlled, and systematic way. We compare our…
With the aim of future applications in quantum mechanical embedding in extended systems such as crystals, we suggest a simple and computationally efficient method which enables construction of a set of nonorthogonal highly localized…
We introduce a quantum Monte Carlo inspired reweighting scheme to accurately compute energies from optimally short quantum circuits. This effectively hybrid quantum-classical approach features both entanglement provided by a short quantum…
As electronic structure simulations continue to grow in size, the system-size scaling of computational costs increases in importance relative to cost prefactors. Presently, linear-scaling costs for three-dimensional systems are only…
Diffusion quantum Monte Carlo calculations with partial and full optimization of the guide function are carried out for the dissociation of the FeS molecule. For the first time, quantum Monte Carlo orbital optimization for transition metal…
We present real space quantum Monte Carlo (QMC) calculations of the scandate LaScO$_3$ that proved to be challenging for traditional electronic structure approaches due to strong correlation effects resulting in inaccurate band gaps from…
In previous research, quantum resources were concretely estimated for solving Elliptic Curve Discrete Logarithm Problem(ECDLP). In [1], the quantum algorithm was optimized for the binary elliptic curves and the main optimization target was…
Machine learning interatomic potentials (MLIPs) require generating computationally expensive, large-scale training datasets to accurately simulate materials and molecules. Incorporating electronic structure information using multitask…
We propose a Monte Carlo algorithm designed to simulate quantum as well as classical systems at equilibrium, bridging the algorithmic gap between quantum and classical thermal simulation algorithms. The method is based on a novel…
The present work is a proof of concept of the capabilities of paralellization in the calculation of metamaterials in a non-linear regime. In this work we subdivided the bulk material into subregions where the mechanical properties are…
We present a novel "linear combination of atomic orbitals"-type of approximation, enabling accurate electronic structure calculations for systems of up to 20 or more electronically coupled quantum dots. Using realistic single quantum dot…
We present a systematic downfolding many-body approach for extended systems. Many-body calculations operate on a simpler Hamiltonian which retains material-specific properties. The Hamiltonian is systematically improvable and allows one to…
We perform a comprehensive analysis of the quantum-enhanced Monte Carlo method [Nature, 619, 282-287 (2023)], aimed at identifying the optimal working point of the algorithm. We observe an optimal mixing Hamiltonian strength and analyze the…