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We present a method to perform fully selfconsistent density-functional calculations, which scales linearly with the system size and which is well suited for very large systems. It uses strictly localized pseudoatomic orbitals as basis…
Quantum computers have the potential to efficiently solve a system of nonlinear ordinary differential equations (ODEs), which play a crucial role in various industries and scientific fields. However, it remains unclear which system of…
Efficient Monte Carlo (MC) sampling of many-body systems with long-range electrostatics is often limited by the cost of per-move energy-difference evaluation under periodic boundary conditions. We present DMK-MC, an accelerated MC method…
The complex absorbing potential (CAP) technique is one of the commonly used Non-Hermitian quantum mechanics approaches for characterizing electronic resonances. CAP combined with various electronic structure methods has shown promising…
A new method for quantum computation in the presence of detected spontaneous emission is proposed. The method combines strong and fast (dynamical decoupling) pulses and a quantum error correcting code that encodes $n$ logical qubits into…
The algorithm "automated compression of environments" (ACE) [Nat. Phys. 18, 662 (2022)] provides a versatile way of simulating an extremely broad class of open quantum systems. This is achieved by encapsulating the influence of the…
The numerical matrix Numerov algorithm is used to solve the stationary Schr\"odinger equation for central Coulomb potentials. An efficient approximation for accelerating the convergence is proposed. The Numerov method is error-prone if the…
Machine learning methods have nowadays become easy-to-use tools for constructing high-dimensional interatomic potentials with ab initio accuracy. Although machine learned interatomic potentials are generally orders of magnitude faster than…
Out-of-time-ordered correlators (OTOC) are a quantifier of quantum information scrambling and quantum chaos. We propose an efficient quantum algorithm to measure OTOCs that provides an exponential speed-up over the best known classical…
Using the maximum entropy method, we derive the "adaptive cluster expansion" (ACE), which can be trained to estimate probability density functions in high dimensional spaces. The main advantage of ACE over other Bayesian networks is its…
Adaptive precision molecular dynamics simulations have developed along energy- and force-coupling approaches, which allow for a continuous transition between different particle descriptions or interaction potentials. Most approaches…
The analytic structure and asymptotic behavior of channel-coupling potentials in three-body systems are investigated within the framework of the hyperspherical harmonics expansion method. The coupling between different Jacobi partitions is…
Using the renormalisation group and a conjecture concerning the perturbation series for the effective potential, the leading logarithms in the effective potential are exactly summed for $O(N)$ scalar and Yukawa theories.
For the arbitrary-Lagrangian-Eulerian (ALE) calculations, the geometric information needs to be calculated at each time step due to the movement of mesh. To achieve the high-order spatial accuracy, a large number of matrix inversions are…
This study proposes an extension of the high-order compact gas-kinetic scheme (CGKS) to compressible flow simulation in an arbitrary Lagrangian-Eulerian (ALE) formulation in unstructured mesh. The ALE method is achieved by subdividing…
We study the one-body reduced density matrix of a system of $N$ one-dimensional impenetrable anyons trapped by a harmonic potential. To this purpose we extend two methods developed to tackle related problems, namely the determinant approach…
The computational workload involved in Convolutional Neural Networks (CNNs) is typically out of reach for low-power embedded devices. There are a large number of approximation techniques to address this problem. These methods have…
Consider the problem of estimating the median of N items to a precision epsilon, i.e., the estimate should be such that, with a high probability, the number of items, with values both smaller than and larger than this estimate, is less than…
A new class of parallel algorithms is introduced that can achieve a complexity of O(n^3/2) with respect to the interprocessor communication, in the exact computation of systems with pairwise mutual interactions of all elements. Hitherto,…
We propose a simple scheme to construct composition-dependent interatomic potentials for multicomponent systems that when superposed onto the potentials for the pure elements can reproduce not only the heat of mixing of the solid solution…