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Interacting fermions on a lattice can develop strong quantum correlations, which lie at the heart of the classical intractability of many exotic phases of matter. Seminal efforts are underway in the control of artificial quantum systems,…

A crucial aspect in the simulation of electrochemical interfaces consists in treating the distribution of electronic charge of electrode materials that are put in contact with an electrolyte solution. Recently, it has been shown how a…

Accurate quantum chemical calculations are critical for understanding molecular properties, yet their computational cost remains a major challenge. Full Configuration Interaction (FCI) provides exact solutions but is prohibitively expensive…

Numerous molecular systems, including solutions, proteins, and composite materials, can be modeled using mixed-resolution representations, of which the quantum mechanics/molecular mechanics (QM/MM) approach has become the most widely used.…

Computationally hard combinatorial optimization problems are pervasive in science and engineering, yet their NP-hard nature renders them increasingly inefficient to solve on conventional von Neumann architectures as problem size grows.…

We introduce an efficient approach to implement neural network quantum states (NNQS) as trial wavefunctions in auxiliary-field quantum Monte Carlo (AFQMC). NNQS are a recently developed class of variational ans\"atze capable of flexibly…

Quantum computers hold promise to enable efficient simulations of the properties of molecules and materials; however, at present they only permit ab initio calculations of a few atoms, due to a limited number of qubits. In order to harness…

Building on the success of Quantum Monte Carlo techniques such as diffusion Monte Carlo, alternative stochastic approaches to solve electronic structure problems have emerged over the last decade. The full configuration interaction quantum…

We employ various quantum-mechanical approaches for studying the impact of electric fields on both nonretarded and retarded noncovalent interactions between atoms or molecules. To this end, we apply perturbative and non-perturbative methods…

To further suppress the inherent self-interference (SI) in co-frequency and co-time full-duplex (CCFD) systems, we propose integrating a stacked intelligent metasurface (SIM) into the RF front-end to enhance signal processing in the wave…

Phaseless Auxiliary-Field Quantum Monte Carlo (ph-AFQMC) has recently emerged as a promising method for the production of benchmark-level simulations of medium to large-sized molecules, due to its accuracy and favorable polynomial scaling…

We present a projection-based numerical integration technique to deal with embedded interface in finite element (FE) framework. The element cut by an embedded interface is denoted as a cut cell. We recognize elemental matrices of a cut cell…

We propose a computational framework for vascular fluid-structure interaction (FSI), focusing on biomechanical modeling, geometric modeling, and solver technology. The biomechanical model is constructed based on the unified continuum…

We propose a method of simulating efficiently many-body interacting fermion lattice models in trapped ions, including highly nonlinear interactions in arbitrary spatial dimensions and for arbitrarily distant couplings. We map products of…

Computational prediction of enzyme mechanism and protein function requires accurate physics-based models and suitable sampling. We discuss recent advances in large-scale quantum mechanical (QM) modeling of biochemical systems that have…

We expand upon the recent semi-stochastic adaptation to full configuration interaction quantum Monte Carlo (FCIQMC). We present an alternate method for generating the deterministic space without a priori knowledge of the wave function and…

MiMiC is a framework for modeling large-scale chemical processes that require treatment at multiple resolutions. It does not aim to implement single-handedly all methods required to treat individual subsystems, but instead, it relegates…

We present a comprehensive end-to-end framework for simulating the real-time dynamics of chemical systems on a fault-tolerant quantum computer, incorporating both electronic and nuclear quantum degrees of freedom. An all-particle simulation…

In this paper we use a fluid-structure interaction (FSI) approach to simulate a Coriolis mass flowmeter (CMF). The fluid dynamics are calculated by the open source framework OpenLB, based on the lattice Boltzmann method (LBM). For the…

Many-electron problems pose some of the greatest challenges in computational science, with important applications across many fields of modern science. Fermionic quantum Monte Carlo (QMC) methods are among the most powerful approaches to…