相关论文: Open source FCI code for quantum dots and effectiv…

We outline a generic, flexible, modular, yet efficient framework to the computation of energies and states for general nanoscopic systems with a focus on semiconductor quantum dots. The approach utilizes the configuration interaction…

In this paper we present a computational procedure that utilizes real-space grids to obtain high precision approximations of electrostatically confined few-electron states such as those that arise in gated semiconductor quantum dots. We use…

As a class of emerging post-CMOS technologies, Field-coupled Nanocomputing (FCN) devices promise computation with tremendously low energy dissipation. Even though ground breaking advances in several physical implementations like Quantum-dot…

This paper presents an easy-to-use open-source software library for continuous-variable quantum key distribution (CV-QKD) systems. The library, written in C++, simplifies the crucial task of information reconciliation, ensuring that both…

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…

Over the course of the past few decades, the field of computational chemistry has managed to manifest itself as a key complement to more traditional lab-oriented chemistry. This is particularly true in the wake of the recent renaissance of…

We describe in detail a full configuration interaction (CI) method designed to analyze systems of quantum dots. This method is capable of exploring large regions of parameter space, like more approximate approaches such as Heitler London…

By leveraging quantum-mechanical properties like superposition, entanglement, and interference, quantum computing (QC) offers promising solutions for problems that classical computing has not been able to solve efficiently, such as drug…

OpenGM is a C++ template library for defining discrete graphical models and performing inference on these models, using a wide range of state-of-the-art algorithms. No restrictions are imposed on the factor graph to allow for higher-order…

Quantum optimal control can be used to shape the control pulses for realizing unitary and non-unitary transformations of quantum states. These control pulses provide the fundamental interface between the quantum compiler and the quantum…

Incremental full configuration interaction (iFCI) closely approximates the FCI limit with polynomial cost through a many-body expansion of the correlation energy, providing highly accurate total energies within a given basis set. To extend…

Over the past few decades, a vast amount of information on the structure of atomic nuclei has been collected, compiled, and evaluated. Accurate and reliable data are essential for the understanding of the behavior of atomic nuclei.…

C++QED is a framework for simulating open quantum dynamics in general. Historically, it has in the first place been developed for problems in moving-particle cavity QED, but since then has been applied in other fields as well. It is known…

We present a perspective on what the future holds for full configuration interaction (FCI) theory, with an emphasis on conceptual rather than technical details. Upon revisiting the early history of FCI, a number of its key contemporary…

Recently, a new distributed implementation of the full configuration interaction (FCI) method has been reported [Gao et al. J. Chem Theory Comput. 2024, 20, 1185]. Thanks to a hybrid parallelization scheme, the authors were able to compute…

AFSI is a novel, open-source fluid-structure interaction (FSI) solver that extends the capabilities of the FEniCS finite element library through an immersed boundary (IB) framework. Designed to simulate large deformations in hyperelastic…

Languages, compilers, and computer-aided design tools will be essential for scalable quantum computing, which promises an exponential leap in our ability to execute complex tasks. LIQUi|> is a modular software architecture designed to…

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 present NECI, a state-of-the-art implementation of the Full Configuration Interaction Quantum Monte Carlo algorithm, a method based on a stochastic application of the Hamiltonian matrix on a sparse sampling of the wave function. The…

Quantum computers are appealing for their ability to solve some tasks much faster than their classical counterparts. It was shown in [Aspuru-Guzik et al., Science 309, 1704 (2005)] that they, if available, would be able to perform the full…