Related papers: Adaptive multiconfigurational wave functions
Many chemical systems cannot be described by quantum chemistry methods based on a singlereference wave function. Accurate predictions of energetic and spectroscopic properties require a delicate balance between describing the most important…
In frequency division duplex (FDD) systems, acquiring channel state information (CSI) at the base station (BS) traditionally relies on limited feedback from mobile terminals (MTs). However, the accuracy of channel reconstruction from…
In this paper we introduce a method for resolving multi-parameter likelihoods by fixing all parameter values, but two. Evaluation of those two variables is followed by iteratively cycling through each of the parameters in turn until…
\texttt{MetaWave} is a C++ template-based architecture designed for unified implementation of nonrelativistic and relativistic wavefunction-based quantum chemical methods. It is highly modular, extendable, and efficient. This is achieved by…
The accuracy and efficiency of ab-initio quantum Monte Carlo (QMC) algorithms benefits greatly from compact variational trial wave functions that accurately reproduce ground state properties of a system. We investigate the possibility of…
Quantum-selected configuration interaction (QSCI) is an approach for quantum chemical calculations using current quantum computers. In conventional QSCI, Slater determinants used for the wave function expansion are sampled by iteratively…
A tomographic technique called full-waveform inversion has recently shown promise as a fast, affordable, and safe modality to image the brain using ultrasound. However, its high computational cost and memory footprint currently limit its…
Valence-bond-based wavefunctions, such as the spin-coupled generalized valence bond (SCGVB) ansatz, provide compact and chemically interpretable descriptions of strong correlation. However, their non-orthogonal determinant structure poses a…
We describe a formulation of multi-reference perturbation theory that obtains a rigorous upper bound to the second order energy by minimizing the Hylleraas functional in the space of matrix product states (MPS). The first order…
We develop a method to design tunable quasiperiodic structures of particles suspended in a fluid by controlling standing acoustic waves. One application of our results is to ultrasound directed self-assembly, which allows fabricating…
We consider the problem of learning the causal MAG of a system from observational data in the presence of latent variables and selection bias. Constraint-based methods are one of the main approaches for solving this problem, but the…
We propose a method to construct localized single particle wave functions using imaginary time projection and thereby determine lattice Hamiltonian parameters. We apply the method to a specific disordered potential generated by an optical…
In this paper, we establish a general framework on the reduced dimensional channel state information (CSI) estimation and pre-beamformer design for frequency-selective massive multiple-input multiple-output MIMO systems employing…
Multi-configurational electronic structure theory delivers the most versatile approximations to many-electron wavefunctions, flexible enough to deal with all sorts of transformations, ranging from electronic excitations, to open-shell…
We prove integrated local energy decay for solutions of the damped wave equation with time-dependent damping satisfying an appropriate generalization of the geometric control condition on asymptotically flat, stationary space-times. We…
The perturbation method is an approximation scheme with a solvable leading order. The standard way is to choose a non-interacting sector for the leading order. The adaptive perturbation method improves the solvable part by using all…
We derive a multiconfigurational time-dependent Hartree theory for systems with particle conversion. In such systems particles of one kind can convert to another kind and the total number of particles varies in time. The theory thus extends…
We introduce a systematically improvable family of variational wave functions for the simulation of strongly correlated fermionic systems. This family consists of Slater determinants in an augmented Hilbert space involving "hidden"…
In a recent paper [Phys. Rev. Lett. \textbf{93}, 130401 (2004)], we proposed the idea of expanding the space of variations in variational calculations of the energy by considering the approximate wave function $\psi$ to be a functional of…
Selected configuration interaction (SCI) methods have emerged as state-of-the-art methodologies for achieving high accuracy and generating benchmark reference data for ground and excited states in small molecular systems. However, their…