Related papers: Quadratic Scaling Bosonic Path Integral Molecular …
A controlled hybridization between full quantum dynamics and semiclassical approaches (mean-field and truncated Wigner) is implemented for interacting many-boson systems. It is then demonstrated how simulating the resulting hybrid evolution…
The promise of quantum computing lies in harnessing programmable quantum devices for practical applications such as efficient simulation of quantum materials and condensed matter systems. One important task is the simulation of…
Immersed boundary-lattice Boltzmann method (IB-LBM) has been widely used for simulation of particle-laden flows recently. However, it was limited to small-scale simulations with no more than O(103) particles. Here, we expand IB-LBM for…
Accounting for nuclear quantum effects (NQEs) can significantly alter material properties at finite temperatures. Atomic modeling using the path-integral molecular dynamics (PIMD) method can fully account for such effects, but requires…
To take into account nuclear quantum effects on the dynamics of atoms, the path integral molecular dynamics (PIMD) method used since 1980s is based on the formalism developed by R. P. Feynman. However, the huge computation time required for…
An efficient simulator for quantum systems is one of the original goals for the efforts to develop a quantum computer [1]. In recent years, synthetic dimension in photonics [2] have emerged as a potentially powerful approach for simulation…
We present a new theoretical approach for the study of the phase diagram of interacting quantum particles: bosons, fermions or spins. In the neighborhood of a phase transition, the expected renormalization group structure is recovered both…
This article describes algorithms for the hybrid parallelization and SIMD vectorization of molecular dynamics simulations with short-range forces. The parallelization method combines domain decomposition with a thread-based parallelization…
An accurate treatment of the structures and dynamics that lead to enhanced chemical reactivity in enzymes requires explicit treatment of both electronic and nuclear quantum effects. The former can be captured in ab initio molecular dynamics…
Quantum computers have the potential to simulate chemical systems beyond the capability of classical computers. Recent developments in hybrid quantum-classical approaches enable the determinations of the ground or low energy states of…
Sampling from a quantum distribution can be exponentially hard for classical computers and yet could be performed efficiently by a noisy intermediate-scale quantum device. A prime example of a distribution that is hard to sample is given by…
Quantum simulation, as a state-of-art technique, provides the powerful way to explore topological quantum phases beyond natural limits. Nevertheless, a previously-not-realized three-dimensional (3D) chiral topological insulator, and…
Our understanding of the physics of biological molecules, such as proteins and DNA, is limited because the approximations we usually apply to model inert materials are not in general applicable to soft, chemically inhomogeneous systems. The…
Quantum computers promise to solve several categories of problems faster than classical computers ever could. Current research mostly focuses on qubits, i.e., systems where the unit of information can assume only two levels. However, the…
We present a novel multi-scale embedding scheme that links conventional QM/MM embedding and bootstrap embedding (BE) to allow simulations of large chemical systems on limited quantum devices. We also propose a mixed-basis BE scheme that…
Solving differential equations is one of the most promising applications of quantum computing. Recently we proposed an efficient quantum algorithm for solving one-dimensional Poisson equation avoiding the need to perform quantum arithmetic…
A recent reformulation [1] of the problem of Coulomb gases in the presence of a dynamical dielectric medium showed that finite temperature simulations of such systems can be accomplished on the basis of completely local Hamiltonians on a…
We develop an algorithm suitable for parallel molecular dynamics simulations in $d$ spatial dimensions and describe its implementation in C++. All routines work in arbitrary $d$; the maximum simulated $d$ is limited only by available…
Quantum simulation has the potential to be an indispensable technique for the investigation of non-perturbative phenomena in strongly-interacting quantum field theories (QFTs). In the modern quantum era, with Noisy Intermediate Scale…
Recent advancements in quantum technologies have opened new horizons for exploring the physical world in ways once deemed impossible. Central to these breakthroughs is the concept of quantum advantage, where quantum systems outperform their…