Related papers: Quartic scaling MP2 for solids: A highly paralleli…
We study the performance of our previously proposed Projective Quantum Eigensolver (PQE) on IBM's quantum hardware in conjunction with error mitigation techniques. For a single qubit model of H$_2$, we find that we are able to obtain…
We report the results of intensive numerical calculations for four atomic H2+H2 energy transfer collision. A parallel computing technique based on LAM/MPI functions is used. In this algorithm, the data is distributed to the processors…
There have been many matching pursuit algorithms (MPAs) which handle the sparse signal recovery problem a.k.a. compressed sensing (CS). In the MPAs, the correlation computation step has a dominant computational complexity. In this letter,…
Many strongly correlated states, such as those arising in the fractional quantum Hall effect and spin liquids, are described by wave functions obtained by dividing particles into multiple clusters, constructing a readily evaluable wave…
An iterative version of the qubit coupled cluster (QCC) method [I.G. Ryabinkin et al., J. Chem. Theory Comput. 14, 6317 (2019)] is proposed. The new method seeks to find ground electronic energies of molecules on noisy intermediate-scale…
A two-level overlapping Schwarz method is developed for second order elliptic problems with highly oscillatory and high contrast coefficients, for which it is known that the standard coarse problem fails to give a robust preconditioner. In…
Polarizability is a key response property of physical and chemical systems, which has an impact on intermolecular interactions, spectroscopic observables, and vacuum polarization. The calculation of polarizability for quantum systems…
The Massive Parallel Computation (MPC) model is a theoretical framework for popular parallel and distributed platforms such as MapReduce, Hadoop, or Spark. We consider the task of computing a large matching or small vertex cover in this…
We introduce space-efficient plane-sweep algorithms for basic planar geometric problems. It is assumed that the input is in a read-only array of $n$ items and that the available workspace is $\Theta(s)$ bits, where $\lg n \leq s \leq n…
We derive and implement a new way of solving coupled cluster equations with lower computational scaling. Our method is based on decomposition of both amplitudes and two electron integrals, using a combination of tensor hypercontraction and…
Conventional weak-coupling perturbation theory suffers from problems that arise from resonant coupling of successive orders in the perturbation series. Multiple-scale perturbation theory avoids such problems by implicitly performing an…
We show that the model wave functions used to describe the fractional quantum Hall effect have exact representations as matrix product states (MPS). These MPS can be implemented numerically in the orbital basis of both finite and infinite…
The purpose of this article is to present a detailed numerical study of the second-order phase transition in the 2D Ising model. The importance of correctly presenting elementary theory of phase transitions, computational algorithms and…
Transitions to measure synchronization in two coupled $\phi ^{4}$ lattices are investigated based on numerical simulations. The relationship between measure synchronization (MS), phase locking and system's total energy is studied both for…
Using the finite simulation-cell homogeneous electron gas (HEG) as a model, we investigate the convergence of the correlation energy to the complete basis set (CBS) limit in methods utilising plane-wave wavefunction expansions. Simple…
A parallel splitting method is proposed for solving systems of coupled monotone inclusions in Hilbert spaces. Convergence is established for a wide class of coupling schemes. Unlike classical alternating algorithms, which are limited to two…
CP tensor decomposition with alternating least squares (ALS) is dominated in cost by the matricized-tensor times Khatri-Rao product (MTTKRP) kernel that is necessary to set up the quadratic optimization subproblems. State-of-art parallel…
An efficient perturbational treatment of spin-orbit coupling within the framework of high-level multi-reference techniques has been implemented in the most recent version of the COLUMBUS quantum chemistry package, extending the existing…
The remarkable properties of the real scalar quartic quantum field theory on the Moyal plane in combination with its similarity to the Kontsevich model make the model's partition function an interesting object to study. However, direct…
This article considers the inverse problem of Magnet resonance electrical impedance tomography (MREIT) in two dimensions. A rigorous mathematical framework for this inverse problem as well as the existing Harmonic $B_z$ Algorithm as a…