相关论文: Program LMTART for Electronic Structure Calculatio…

Various properties of the general two-center two-electron integral over the explicitly correlated exponential function are analyzed for the potential use in high precision calculations for diatomic molecules. A compact one dimensional…

A natural orbital functional for electronic systems with any value of the spin is proposed. This energy functional is based on a new reconstruction for the two-particle reduced density matrix (2RDM) of the multiplet, that is, of the mixed…

A numerical algorithm for studying strongly correlated electron systems is proposed. The groundstate wavefunction is projected out after numerical renormalization procedure in the path integral formalism. The wavefunction is expressed from…

Quispel-Roberts-Thompson (QRT) maps are a family of birational maps of the plane which provide the simplest discrete analogue of an integrable Hamiltonian system, and are associated with elliptic fibrations in terms of biquadratic curves.…

We show that the method of maximum likelihood (MML) provides us with an efficient scheme for reconstruction of quantum channels from incomplete measurement data. By construction this scheme always results in estimations of channels that are…

In this educational paper, we will discuss calculations on the hydrogen molecule both on classical and quantum computers. In the former case, we will discuss the calculation of molecular integrals that can then be used to calculate…

We have evaluated wavevector-dependent electronic spectral functions for integer and fractional quantum Hall edge states using a chiral Luttinger liquid model. The spectral functions have a finite width and a complicated line shape because…

Efficient electronic structure methods can be built around efficient tensor representations of the wavefunction. Here we describe a general view of tensor factorization for the compact representation of electronic wavefunctions. We use…

We describe methods to construct digital quantum simulation algorithms for quantum spin systems on a regular lattice with local interactions. In addition to tools such as the Trotter-Suzuki expansion and graph coloring, we also discuss the…

This paper presents a quantum algorithm for efficiently computing partial sums and specific weighted partial sums of quantum state amplitudes. Computation of partial sums has important applications, including numerical integration,…

In this paper, we propose a numerical method of computing a Hadamard finite-part integral with a non-integral power singularity at an endpoint, that is, a finite part of a divergent integral as a limiting procedure. In the proposed method,…

We present a fully analytic computation of the complete electron and photon structure functions, or QED lepton parton distribution functions (PDFs) up to two-loop order. Our computation is performed using modern techniques of reduction to…

Computational studies of basic models of strongly-correlated electron systems can provide guidance in the search for new materials as well as insight into the physical mechanisms responsible for their properties. Here, we illustrate this by…

Leveraging ab initio data at scale has enabled the development of machine learning models capable of extremely accurate and fast molecular property prediction. A central paradigm of many previous works focuses on generating predictions for…

A variational formulation of the time--dependent linear response based on the Sternheimer method is developed in order to make practical ab initio calculations of dynamical spin susceptibilities of solids. Using gradient density functional…

We present a Full Potential Multiple Scattering (FP-MS) scheme for the interpretation of several X-ray spectroscopies that is a straightforward generalization of the more conventional Muffin-Tin (MT) version. Like this latter, it preserves…

Functional integrals are central to modern theories ranging from quantum mechanics and statistical thermodynamics to biology, chemistry, and finance. In this work we present a new method for calculating functional integrals based on a…

We discuss how lattice calculations can be a useful tool for the study of structure functions. Particular emphasis is given to the perturbative renormalization of the operators.

In this paper, based on the weak form of the Hamiltonian formulation of the regularized long-wave equation and a novel approach of transforming the original Hamiltonian energy into a quadratic functional, a fully implicit and three…

We present a simple and efficient technique in ab initio electronic-structure calculation utilizing real-space double-grid with a high density of grid points in the vicinity of nuclei. This technique promises to greatly reduce the overhead…