相关论文: Biorthogonal linear-scaling approach for the trans…
Accurately treating electron correlation in the wavefunction is a key challenge for both classical and quantum computational chemistry. Classical methods have been developed which explicitly account for this correlation by incorporating…
In this work, we present the first implementation of the transcorrelated electronic Hamiltonian in an optimization procedure for matrix product states by the density matrix renormalization group (DMRG) algorithm. In the transcorrelation…
Quantum simulations of electronic structure with a transformed Hamiltonian that includes some electron correlation effects are demonstrated. The transcorrelated Hamiltonian used in this work is efficiently constructed classically, at…
We present a combination of the bi-orthogonal orbital optimisation framework with the recently introduced xTC version of transcorrelation. This allows us to implement non-iterative perturbation based methods on top of the transcorrelated…
Reciprocal transformations of Hamiltonian operators of hydrodynamic type are investigated. The transformed operators are generally nonlocal, possessing a number of remarkable algebraic and differential-geometric properties. We apply our…
We investigate the possibility of using a transcorrelated Hamiltonian to describe electron correlation. Amethod to obtain transcorrelatedwavefunctionswas developed based on the mathematical framework of the bi-variational principle. This…
In this work, we develop a mathematical framework for a Selected Configuration Interaction (SCI) algorithm within a bi-orthogonal basis for transcorrelated (TC) calculations. The bi-orthogonal basis used here serves as the equivalent of the…
Transcorrelated methods provide an efficient way of partially transferring the description of electronic correlations from the ground state wavefunction directly into the underlying Hamiltonian. In particular, Dobrautz et al. [Phys. Rev. B,…
In the present work, we consider multi-scale computation and convergence for nonlinear time-dependent thermo-mechanical equations of inhomogeneous shells possessing temperature-dependent material properties and orthogonal periodic…
Transcorrelation (TC) techniques effectively enhance convergence rates in strongly correlated fermionic systems by embedding electron-electron cusp into the Jastrow factor of similarity transformations, yielding a non-Hermitian, yet…
Motivated by the contemporary advances in quantum implementation of non-unitary operations, we propose a new dilation method based on the biorthogonal representation of the non-unitary operator, mapping it to an isomorphic unitary matrix in…
The biorthogonal formalism extends conventional quantum mechanics to the non-Hermitian realm. It has, however, been pointed out that the biorthogonal inner product changes with the scaling of the eigenvectors, an ambiguity whose physical…
We develop an iterative diagonalization scheme in solving a one-body self-consistent-field equation in the transcorrelated (TC) method using a plane-wave basis set. Non-Hermiticity in the TC method is well handled with a block-Davidson…
Non-Hermitian quantum many-body systems exhibit a rich array of physical phenomena, including non-Hermitian skin effects and exceptional points, that remain largely inaccessible to existing numerical techniques. In this work, we investigate…
Utilizing the sparsity of the electronic structure problem, fragmentation methods have been researched for decades with great success, pushing the limits of ab initio quantum chemistry ever further. Recently, this set of methods was…
The present work introduces a new form of explicitly correlated factor in the context of the transcorrelated methods. The new correlation factor is obtained from the r 12 $\approx$ 0 mathematical analysis of the transcorrelated Hamiltonian,…
The non-Hermitian models, which are symmetric under parity (P) and time-reversal (T) operators, are the cornerstone for the fabrication of new ultra-sensitive optoelectronic devices. However, providing the gain in such systems usually…
We present an implementation of a perturbative triples correction for the coupled cluster ansatz including single and double excitations based on the transcorrelated Hamiltonian. Transcorrelation introduces explicit electron correlation in…
Transcorrelated coupled cluster and distinguishable cluster methods are presented. The Hamiltonian is similarity transformed with a Jastrow factor in the first quantisation, which results in up to three-body integrals. The coupled cluster…
A set of Hamiltonians that are not self-adjoint but have the spectrum of the harmonic oscillator is studied. The eigenvectors of these operators and those of their Hermitian conjugates form a bi-orthogonal system that provides a…