Related papers: Flexible DMRG-based framework for anharmonic vibra…
Rotation-vibration spectra of the nitric acid molecule, HNO\3, are calculated for wavenumbers up to 7000~\cm. Calculations are performed using a Hamiltonian expressed in internal curvilinear vibrational coordinates solved using a hybrid…
The computation of vibrational spectra of diatomic molecules through the exact diagonalization of algebraically determined matrixes based on powers of Morse coordinates is made substantially more efficient by choosing a properly adapted…
The quantum chemical version of the density matrix renormalization group (DMRG) method has established itself as one of the methods of choice for calculations of strongly correlated molecular systems. Despite its great ability to capture…
We present a vibrational dynamical mean-field theory (VDMFT) of the dynamics of atoms in solids with anharmonic interactions. Like other flavors of DMFT, VDMFT maps the dynamics of a periodic anharmonic lattice of atoms onto those of a…
We introduce a framework for the calculation of ground and excited state energies of bosonic systems suitable for near-term quantum devices and apply it to molecular vibrational anharmonic Hamiltonians. Our method supports generic reference…
In the realm of quantum chemistry, the accurate prediction of electronic structure and properties of nanostructures remains a formidable challenge. Density Functional Theory (DFT) and Density Matrix Renormalization Group (DMRG) have emerged…
We apply the Anharmonic Oscillator Symmetry Model to the description of vibrational excitations in ${\cal D}_{3h}$ and ${\cal T}_d$ molecules. A systematic procedure can be used to establish the relation between the algebraic and…
The computation of the nuclear quantum dynamics of molecules is challenging, requiring both accuracy and efficiency to be applicable to systems of interest. Recently, theories have been developed for employing time-dependent basis functions…
We introduce the density matrix renormalization group (DMRG) method as an efficient computational tool for one-exciton approximations with off-diagonal disorder. This method allows us to reduce the computational effort by targetting only a…
We introduce the transcorrelated Density Matrix Renormalization Group (tcDMRG) theory for the efficient approximation of the energy for strongly correlated systems. tcDMRG encodes the wave function as a product of a fixed Jastrow or…
The Density Matrix Renormalization Group (DMRG) method is developed for application to realistic nuclear systems. Test results are reported for 24Mg.
The Density Matrix Renormalization Group (DMRG) is a state-of-the-art numerical technique for a one dimensional quantum many-body system; but calculating accurate results for a system with Periodic Boundary Condition (PBC) from the…
An algebraic model in terms of a local harmonic boson realization was recently proposed to study molecular vibrational spectra [Zhong-Qi Ma et al., Phys. Rev. A 53, 2173 (1996)]. Because of the local nature of the bosons the model has to…
The particle-hole Density Matrix Renormalization Group (p-h DMRG) method is discussed as a possible new approach to large-scale nuclear shell-model calculations. Following a general description of the method, we apply it to a class of…
The Density Matrix Renormalization Group (DMRG) algorithm is a powerful tool for solving eigenvalue problems to model quantum systems. DMRG relies on tensor contractions and dense linear algebra to compute properties of condensed matter…
Vibrational spectroscopy provides a powerful connection between molecular dynamics (MD) simulations and experiment, but its routine use in condensed-phase systems remains limited. We introduce mimyria, a modular and automated framework that…
Quantum computation of vibrational properties of molecules is a promising platform to obtain computational advantages for computational chemistry. However, fault-tolerant quantum computations of vibrational properties remain a relatively…
To overcome the limitations of the traditional state-averaging approaches in excited state calculations, where one solves for and represents all states between the ground state and excited state of interest, we have investigated a number of…
We propose a simple modification of the density matrix renormalization group (DMRG) method in order to tackle strongly disordered quantum spin chains. Our proposal, akin to the idea of the adaptive time-dependent DMRG, enables us to reach…
Projected entangled-pair states (PEPS) have become a powerful tool for studying quantum many-body systems in the condensed matter and quantum materials context, particularly with advances in variational energy optimization methods. A key…