Related papers: The Adaptive Shift Method in Full Configuration In…
We give a goal-oriented a posteriori error estimator for the atomistic-continuum modeling error in the quasicontinuum method, and we use this estimator to design an adaptive algorithm to compute a quantity of interest to a given tolerance…
This paper studies the difficulty of discriminating between an arbitrary quantum channel and a "replacer" channel that discards its input and replaces it with a fixed state. We show that, in this particular setting, the most general…
Coordinate descent (CD) algorithms have become the method of choice for solving a number of optimization problems in machine learning. They are particularly popular for training linear models, including linear support vector machine…
Finite element methods based on cut-cells are becoming increasingly popular because of their advantages over formulations based on body-fitted meshes for problems with moving interfaces. In such methods, the cells (or elements) which are…
We describe how the fast quasi-centroid molecular dynamics (f-QCMD) method can be applied to condensed phase systems by approximating the quasi-centroid potential of mean force as a sum of inter- and intra-molecular corrections to the…
We present a self consistent field approach (SCF) within the Adaptive Derivative-Assembled Problem-Tailored Ansatz Variational Quantum Eigensolver (ADAPT-VQE) framework for efficient quantum simulations of chemical systems on near-term…
Algorithms based on non-unitary evolution have attracted much interest for ground state preparation on quantum computers. One recently proposed method makes use of ancilla qubits and controlled unitary operators to implement weak…
In this study, we evaluate multi-configurational trial wave function protocols for phaseless auxiliary field quantum Monte Carlo (ph-AFQMC) on transition metal containing systems. First, we benchmark vertical ionization potentials for 22 3d…
We demonstrate the effectiveness of an adaptive explicit Euler method for the approximate solution of the Cox-Ingersoll-Ross model. This relies on a class of path-bounded timestepping strategies which work by reducing the stepsize as…
The near-term utility of quantum computers is hindered by hardware constraints in the form of noise. One path to achieving noise resilience in hybrid quantum algorithms is to decrease the required circuit depth -- the number of applied…
This work proposes a novel adaptive background compensation scheme for frequency interleaved digital-to-analog converters (FI-DACs). The technique is applicable to high speed digital transceivers such as those used in coherent optical…
Incremental full configuration interaction (iFCI) closely approximates the FCI limit with polynomial cost through a many-body expansion of the correlation energy, providing highly accurate total energies within a given basis set. To extend…
We propose a state-averaged orbital optimization scheme for improving the accuracy of excited states of the electronic structure Hamiltonian for use on near-term quantum computers. Instead of parameterizing the orbital rotation operator in…
The adaptively compressed exchange (ACE) method provides an efficient way for solving Hartree-Fock-like equations in quantum physics, chemistry, and materials science. The key step of the ACE method is to adaptively compress an operator…
Highly accurate results for the homogeneous electron gas (HEG) have only been achieved to date within a diffusion Monte Carlo (DMC) framework. Here, we introduce a newly developed stochastic technique, Full Configuration Interaction Quantum…
Quantum error mitigation (QEM) is a class of promising techniques for reducing the computational error of variational quantum algorithms. In general, the computational error reduction comes at the cost of a sampling overhead due to the…
ADAPT-VQE is a robust algorithm for hybrid quantum-classical simulations of quantum chemical systems on near-term quantum computers. While its iterative process systematically reaches the ground state energy, ADAPT-VQE is sensitive to local…
This paper proposes a new method that combines check-pointing methods with error-controlled lossy compression for large-scale high-performance Full-Waveform Inversion (FWI), an inverse problem commonly used in geophysical exploration. This…
A novel unconstrained optimization model named weighted trace-penalty minimization (WTPM) is proposed to address the extreme eigenvalue problem arising from the Full Configuration Interaction (FCI) method. Theoretical analysis shows that…
The availability of data sets with large numbers of variables is rapidly increasing. The effective application of Bayesian variable selection methods for regression with these data sets has proved difficult since available Markov chain…