Related papers: Uncoupling System and Environment Simulation Cells…
Continuum solvent models have become a standard technique in the context of electronic structure calculations, yet, no implementations have been reported capable to perform molecular dynamics at solid-liquid interfaces. We propose here such…
We report a novel hybrid method of simultaneous atomistic simulation of solids in critical regions (contacts surfaces, cracks areas, etc.), along with continuum modeling of other parts. The continuum is treated in terms of quasi-atoms of…
Quantum computers promise to revolutionise electronic simulations by overcoming the exponential scaling of many-electron problems. While electronic wave functions can be represented using a product of fermionic unitary operators, shallow…
In classical computational chemistry, the coupled-cluster ansatz is one of the most commonly used $ab~initio$ methods, which is critically limited by its non-unitary nature. The unitary modification as an ideal solution to the problem is,…
Voltage breakdown in high-voltage pulsed vacuum systems arises from nonlinear multiscale interactions among circuit dynamics, kinetic plasma evolution, and ion-induced secondary electron emission (SEE) at electrode surfaces. Although…
We report a new version of fermion coupled coherent states method (FCCS-II) to simulate two-electron systems based on a self-symmetrized six-dimensional (6D) coherent states grid. Unlike the older fermion coupled coherent states method…
Quantum computers hold promise to improve the efficiency of quantum simulations of materials and to enable the investigation of systems and properties more complex than tractable at present on classical architectures. Here, we discuss…
In this paper, a generalized macromodeling approach is presented to simulate complex electromagnetic (EM) surfaces consisting of unit cells with connected conductors. Macromodels of each unit cell are produced by applying the equivalence…
A multi-scale framework was recently proposed for more realistic molecular dynamics simulations in continuum solvent models by coupling a molecular mechanics treatment of solute with a fluid mechanics treatment of solvent, where we…
The development of numerical methods capable of simulating realistic materials with strongly correlated electrons, with controllable errors, is a central challenge in quantum many-body physics. Here we describe how a hybrid between…
Including the effect of the molecular environment in the numerical modeling of time-resolved electronic spectroscopy remains an important challenge in computational spectroscopy. In this contribution, we present a general approach for the…
Simulating liquid water to an accuracy that matches its wealth of available experimental data requires both precise electronic structure methods and reliable sampling of nuclear (quantum) motion. This is challenging because applying the…
Continuum models to handle solvent and electrolyte effects in an effective way have a long tradition in quantum-chemistry simulations and are nowadays also being introduced in computational condensed-matter and materials simulations. A key…
Many-body physics is one very well suited field for testing quantum algorithms and for finding working heuristics on present quantum computers. We have investigated the non-equilibrium dynamics of one- and two-electron systems, which are…
Particle-in-cell methods couple mesh-based methods for the solution of continuum mechanics problems, with the ability to advect and evolve particles. They have a long history and many applications in scientific computing. However, they have…
Extracting the Hamiltonian of interacting quantum-information processing systems is a keystone problem in the realization of complex phenomena and large-scale quantum computers. The remarkable growth of the field increasingly requires…
Matrix acidization simulation is a challenging task in the study of flows in porous media, due to the changing porosity in the procedure. The improved DBF framework is one model to do this simulation, and its numerical scheme discretises…
Applications of quantum simulation algorithms to obtain electronic energies of molecules on noisy intermediate-scale quantum (NISQ) devices require careful consideration of resources describing the complex electron correlation effects. In…
Computer simulations of many-body quantum dynamics of indistinguishable particles is a challenging task for computational physics. In this paper we demonstrate that the method of coupled coherent states (CCS) developed previously for…
Quantum embedding methods have become a powerful tool to overcome deficiencies of traditional quantum modelling in materials science. However, while these are systematically improvable in principle, in practice it is rarely possible to…