Related papers: A Generic Approach to Electronic Structure Calcula…
In this paper, we introduce a new scheme for the efficient numerical treatment of the electronic Schr\"odinger equation for molecules. It is based on the combination of a many-body expansion, which corresponds to the so-called bond order…
The computation of electronic structure properties at the quantum level is a crucial aspect of modern physics research. However, conventional methods can be computationally demanding for larger, more complex systems. To address this issue,…
We recently proposed a novel approach to converging electronic energies equivalent to high-level coupled-cluster (CC) computations by combining the deterministic CC($P$;$Q$) formalism with the stochastic configuration interaction (CI) and…
This work presents the implementation of a fragment-based, quantum-centric supercomputing workflow for computing molecular electronic structure using quantum hardware. The workflow is applied to predict the relative energies of two…
Accurate computation of non-covalent, intermolecular interaction energies is important to understand various chemical phenomena, and quantum computers are anticipated to accelerate it. Although the state-of-the-art quantum computers are…
We present a microscopic approach to quantum dissipation and sketch the derivation of the kinetic equation describing the evolution of a simple quantum system in interaction with a complex quantum system. A typical quantum complex system is…
Accurate calculations of strongly correlated materials remain a formidable challenge in condensed matter physics, particularly due to the computational demand of conventional methods. This paper presents an efficient solver for dynamical…
We offer an insight into our mathematical endeavors, which aim to advance the foundational understanding of energy systems in a broad context, encompassing facets such as charge transport, energy storage, markets, and collective behavior.…
Structure, function and dynamics of many biomolecular systems can be characterized by the energetic variational principle and the corresponding systems of partial differential equations (PDEs). This principle allows us to focus on the…
CP2K is an open source electronic structure and molecular dynamics software package to perform atomistic simulations of solid-state, liquid, molecular and biological systems. It is especially aimed at massively-parallel and linear-scaling…
In this chapter we explore the connection between mesoscopic physics and quantum computing. After giving a bibliography providing a general introduction to the subject of quantum information processing, we review the various approaches that…
The solution to Maxwell-Bloch systems using an integral-equation-based framework has proven effective at capturing collective features of laser-driven and radiation-coupled quantum dots, such as light localization and modifications of Rabi…
Within the framework of Gaussian equivalent representation method a new procedure of obtaining equations of state for simple liquids is discussed in some technical details. The developed approach permits one to compute partition and…
The rapid development of quantum computers has enabled demonstrations of quantum advantages on various tasks. However, real quantum systems are always dissipative due to their inevitable interaction with the environment, and the resulting…
Quantum mechanical few-body systems in reduced dimensionalities can exhibit many interesting properties such as scale-invariance and universality. Analytical descriptions are often available for integer dimensionality, however, numerical…
Quantum simulators, in which well controlled quantum systems are used to reproduce the dynamics of less understood ones, have the potential to explore physics that is inaccessible to modeling with classical computers. However, checking the…
We propose general methodology of deterministic single-mode quantum interaction nonlinearly modifying single quadrature variable of a continuous variable system. The methodology is based on linear coupling of the system to ancillary systems…
This paper introduces a formalism that aims to describe the intricacies of quantum computation by establishing a connection with the mathematical foundations of tensor theory and multilinear maps. The focus is on providing a comprehensive…
Quantum dynamics compilation is an important task for improving quantum simulation efficiency: It aims to synthesize multi-qubit target dynamics into a circuit consisting of as few elementary gates as possible. Compared to deterministic…
We present a method that outputs a sequence of simple unitary operations to prepare a given quantum state that is a generalized coherent state. Our method takes as inputs the expectation values of some relevant observables on the state to…