相关论文: Efficient basis expansion for describing linear an…

A common approach to minimizing the cost of quantum computations is by transforming a quantum system into a basis that can be optimally truncated. Here, we derive classical equations of motion subjected to similar unitary transformations,…

Hamiltonian Truncation Methods are a useful numerical tool to study strongly coupled QFTs. In this work we present a new method to compute the exact corrections, at any order, in the Hamiltonian Truncation approach presented by Rychkov et…

This paper presents a simple and effective new numerical scheme for the computation of electrostatic fields exterior to a collection of close-to-touching discs. The method is presented in detail for the two-cylinder case. The key idea is to…

We present an accurate and efficient real-space Density Functional Theory (DFT) framework for the ab-initio study of non-orthogonal crystal systems. Specifically, employing a local reformulation of the electrostatics, we develop a novel…

The rapid development of ab initio nuclear structure methods towards doubly open-shell nuclei, heavy nuclei and greater accuracy occurs at the price of evermore increased computational costs, especially RAM and CPU time. While most of the…

We recently showed that the Dephasing Representation (DR) provides an efficient tool for computing ultrafast electronic spectra and that further acceleration is possible with cellularization [M. \v{S}ulc and J. Van\'i\v{c}ek, Mol. Phys.…

In this paper, we present a method for the Hamiltonian simulation in the context of eigenvalue estimation problems which improves earlier results dealing with Hamiltonian simulation through the truncated Taylor series. In particular, we…

We present a novel "linear combination of atomic orbitals"-type of approximation, enabling accurate electronic structure calculations for systems of up to 20 or more electronically coupled quantum dots. Using realistic single quantum dot…

Most modern calculations of many-electron atoms use basis sets of atomic orbitals. An accurate account for the electronic correlations in heavy atoms is very difficult computational problem and optimization of the basis sets can reduce…

An approach to electron correlation effects in atoms that uses quantum trajectories is presented. A comparison with the exact quantum mechanical results for 1D Helium atom shows that the major features of the correlated ground state…

Hamiltonian quantum simulation of bosons on digital quantum computers requires truncating the Hilbert space to finite dimensions. The method of truncation and the choice of basis states can significantly impact the complexity of the quantum…

We review techniques for simulating fully quantum nonadiabatic dynamics using the frozen-width moving Gaussian basis functions to represent the nuclear wavefunction. A choice of these basis functions is primarily motivated by the idea of…

We propose a system-oriented basis-set design based on even-tempered basis functions to variationally encode electronic ground-state information into molecular orbitals. First, we introduce a reduced formalism of concentric even-tempered…

Localized basis sets in the projector augmented wave formalism allow for computationally efficient calculations within density functional theory (DFT). However, achieving high numerical accuracy requires an extensive basis set, which also…

We introduce a systematic expansion tailored to systems with strong local interactions and capable of computing response functions, including finite DC transport, analytically. The expansion is controlled by a small parameter $s^2$ that…

The effective field theory (EFT) for triaxially deformed even-even nuclei is generalized to include the vibrational degrees of freedom. The pertinent Hamiltonian is constructed up to next-to-leading order. The leading order part describes…

We develop a comprehensive theory for the effective dynamics of Bloch electrons based on symmetry. We begin with a scheme to systematically derive the irreducible representations (IRs) characterizing the Bloch functions. Starting from a…

We formulate the calculation of the ground-state wavefunction and energy of a system of strongly correlated electrons in terms of scattering matrices. A hierarchy of approximations is introduced which results in an incremental expansion of…

The quantum phase estimation algorithm stands as the primary method for determining the ground state energy of a molecular electronic Hamiltonian on a quantum computer. In this context, the ability to initialize a classically tractable…

We show here that the Hamiltonian for an electronic system may be written exactly in terms of fluctuation operators that transition constituent fragments between internally correlated states, accounting rigorously for inter-fragment…