相关论文: A simple local expression for the prefactor in tra…

Simulating time evolution is one of the most natural applications of quantum computers and is thus one of the most promising prospects for achieving practical quantum advantage. Here, we develop quantum algorithms to extract thermodynamic…

The density of states (DOS) is a spectral property of materials, which provides fundamental insights on various characteristics of materials. In this paper, we propose a model to predict the DOS by reflecting the nature of DOS: DOS…

We develop a general framework to calculate the many-body density of states (DOS) of isolated and interacting quantum systems. Based on the generalized coherent state formalism and the Simon-Lieb bounds for a quantum partition function, our…

The frequency-domain approach (FDA) to transient analysis of the boundary element method, although is appealing for engineering applications, is computationally expensive. This paper proposes a novel adaptive frequency sampling (AFS)…

We modify the pre-factor of the semiclassical propagator to improve its efficiency in practical implementations. The new pre-factor represents the smooth portion of an orbit's contribution, and leads to fast convergence in numerical…

- In this paper we present a method to compute the coefficients of the fractional Fourier transform (FrFT) on a quantum computer using quantum gates of polynomial complexity of the order O(n^3). The FrFt, a generalization of the DFT, has…

An effective spin relaxation mechanism that leads to electron spin decoherence in a quantum dot is proposed. In contrast to the common calculations of spin-flip transitions between the Kramers doublets, we take into account a process of…

The all-temperature magnon (ATM) theory [J. Phys. Condens. Matter 21, 336003/1-14, 2009] has been used to analyze the temperature dependence of magnetization as well as the internal energy components of a mono-domain ferromagnetic solid.…

We describe a method to compute thermodynamic quantities in the harmonic approximation for identical bosons and fermions in an external confining field. We use the canonical partition function where only energies and their degeneracies…

The density of states (DOS) is a spectral property of crystalline materials, which provides fundamental insights into various characteristics of the materials. While previous works mainly focus on obtaining high-quality representations of…

A quantum version of a recent formulation of transition state theory in {\em phase space} is presented. The theory developed provides an algorithm to compute quantum reaction rates and the associated Gamov-Siegert resonances with very high…

Phonons play a critical role in determining various material properties, but conventional methods for phonon calculations are computationally intensive, limiting their broad applicability. In this study, we present an approach to accelerate…

One of the potential applications of a quantum computer is solving quantum chemical systems. It is known that one of the fastest ways to obtain somewhat accurate solutions classically is to use approximations of density functional theory.…

We describe a quantum algorithm for preparing states that encode solutions of non-homogeneous linear partial differential equations. The algorithm is a continuous-variable version of matrix inversion: it efficiently inverts differential…

We propose a method to probe the local density of states (LDOS) of atomic systems that provides both spatial and energy resolution. The method combines atomic and tunneling techniques to supply a simple, yet quantitative and operational,…

We present in full detail a newly developed formalism enabling density functional perturbation theory (DFPT) calculations from a DFT+$U$ ground state. The implementation includes ultrasoft pseudopotentials and is valid for both insulating…

Quantum sensing and quantum information processing use quantum advantages such as squeezed states that encode a quantity of interest with higher precision and generate quantum correlations to outperform classical methods. In harmonic…

The new approach for calculation of transition form factors of hydrogenlike atoms is proposed. The explicit expressions for form factors of transitions from bound $nS$-states to continuum in terms of the classical polynomials are derived

Understanding collective phenomena in quantum materials from first principles is a promising route toward engineering materials properties on demand and designing new functionalities. This work examines the quantum paraelectric state, an…

Quantum computing allows for the manipulation of highly correlated states whose properties quickly go beyond the capacity of any classical method to calculate. Thus one natural problem which could lend itself to quantum advantage is the…