Related papers: Quadratic Scaling Bosonic Path Integral Molecular …
We introduce a novel approach for a fully quantum description of coupled electron-ion systems from first principles. It combines the variational quantum Monte Carlo (QMC) solution of the electronic part with the path integral (PI) formalism…
The 3D quasi-static particle-in-cell (PIC) algorithm is a very efficient method for modeling short-pulse laser or relativistic charged particle beam-plasma interactions. In this algorithm, the plasma response to a non-evolving laser or…
We present methods which allow orders of magnitude increase in the number of modes in linear optics experiments by moving from spatial encoding to temporal encoding and using dispersion. This enables significant practical advantages for…
Explicit simulations of fluid mixtures of highly size-dispersed particles are constrained by numerical challenges associated with identifying pair-interaction neighbors. Recent algorithmic developments have ameliorated these difficulties to…
Quantum simulation of many-body systems offers a powerful approach to exploring collective quantum dynamics beyond classical computational reach. Although spin and fermionic models have been extensively simulated on digital quantum…
Molecular dynamics simulations are indispensable for exploring the behavior of atoms and molecules. Grounded in quantum mechanical principles, quantum molecular dynamics provides high predictive power but its computational cost is dominated…
Molecular dynamics simulates the~movements of atoms. Due to its high cost, many methods have been developed to "push the~simulation forward". One of them, metadynamics, can hasten the~molecular dynamics with the~help of variables describing…
In the era of noisy intermediate-scale quantum computers, variational quantum algorithms are promising approaches for solving optimization tasks by training parameterized quantum circuits with the aid of classical routines informed by…
Quantum computing has recently been emerging in theoretical chemistry as a realistic avenue meant to offer computational speedup to challenging eigenproblems in the context of strongly-correlated molecular systems or extended materials.…
Simulating the unitary dynamics of a quantum system is a fundamental problem of quantum mechanics, in which quantum computers are believed to have significant advantage over their classical counterparts. One prominent such instance is the…
We investigate a quantum integrated communication and computation (QICC) scheme for a single-mode bosonic multiple-access channel (MAC) with coherent-state signalling. By exploiting the natural superposition property of the quantum MAC, a…
We expand iterative numerically-exact influence functional path-integral tools and present a method capable of following the nonequilibrium time evolution of subsystems coupled to multiple bosonic and fermionic reservoirs simultaneously.…
Circuit QED enables the combined use of qubits and oscillator modes. Despite a variety of available gate sets, many hybrid qubit-boson (i.e., oscillator) operations are realizable only through optimal control theory (OCT) which is…
Convergence with respect to imaginary-time discretization is an essential part of any path-integral-based calculation. However, an unfortunate property of existing non-preconditioned numerical integration schemes for path-integral molecular…
Photonics is the platform of choice to build a modular, easy-to-network quantum computer operating at room temperature. However, no concrete architecture has been presented so far that exploits both the advantages of qubits encoded into…
This paper explores the interplay between quantum nuclear motion and anharmonicity, which causes nontrivial effects on the structural and dynamical characteristics of silicene, a two-dimensional (2D) allotrope of silicon with interesting…
Digital quantum simulation is the process of simulating the dynamics of a physical system by a programmable quantum computer. The universality of quantum computers makes it possible to simulate any quantum system, whether fermionic or…
In recent years simulations of chemistry and condensed materials has emerged as one of the preeminent applications of quantum computing, offering an exponential speedup for the solution of the electronic structure for certain strongly…
Combined-resolution simulations are an effective way to study molecular properties across a range of length- and time-scales. These simulations can benefit from adaptive boundaries that allow the high-resolution region to adapt (change size…
Atomic-scale simulations have progressed tremendously over the past decade, largely due to the availability of machine-learning interatomic potentials. These potentials combine the accuracy of electronic structure calculations with the…