59 citations · 148 across the 11 of their papers we have counts for
11 papers
Time-dependent coupled cluster with orthogonal adaptive basis functions: General formalism and application to the vibrational problem
Mads Greisen Højlund, Alberto Zoccante, Ove Christiansen
We derive equations of motion for bivariational wave functions with orthogonal adaptive basis sets and specialize the formalism to the coupled cluster ansatz. The equations are rel…
Efficient time-dependent vibrational coupled cluster computations with time-dependent basis sets at the two-mode coupling level: full and hybrid TDMVCC[2]
Andreas Buchgraitz Jensen, Mads Greisen Højlund, Alberto Zoccante +2
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…
Gaussian Process Regression Adaptive Density-Guided Approach: Towards Calculations of Potential Energy Surfaces for Larger Molecules
Denis G. Artiukhin, Ian H. Godtliebsen, Gunnar Schmitz +1
We present a new program implementation of the gaussian process regression adaptive density-guided approach [J. Chem. Phys. 153 (2020) 064105] in the MidasCpp program. A number of…
General exponential basis set parametrization: Application to time-dependent bivariational wave functions
Mads Greisen Højlund, Alberto Zoccante, Ove Christiansen
We present equations of motion (EOMs) for general time-dependent wave functions with exponentially parametrized biorthogonal basis sets. The equations are fully bivariational in th…
Optimizing the number of measurements for vibrational structure on quantum computers: coordinates and measurement schemes
Marco Majland, Rasmus Berg Jensen, Mads Greisen Højlund +2
One of the primary challenges prohibiting demonstrations of practical quantum advantages for near-term devices amounts to excessive measurement overheads for estimating relevant ph…
Error mitigation in variational quantum eigensolvers using tailored probabilistic machine learning
Tao Jiang, John Rogers, Marius S. Frank +3
Quantum computing technology has the potential to revolutionize the simulation of materials and molecules in the near future. A primary challenge in achieving near-term quantum adv…
Quantum-embedding description of the Anderson lattice model with the ghost Gutzwiller Approximation
Marius S. Frank, Tsung-Han Lee, Gargee Bhattacharyya +5
We present benchmark calculations of the Anderson lattice model based on the recently-developed "ghost Gutzwiller approximation". Our analysis shows that, in some parameters regime…
Vibrationally Resolved Coupled Cluster X-Ray Absorption Spectra from Vibrational Configuration Interaction Anharmonic Calculations
Torsha Moitra, Diana Madsen, Ove Christiansen +1
Vibrationally resolved near-edge x-ray absorption spectra at the K-edge for a number of small molecules have been computed from anharmonic vibrational configuration interaction cal…
Bypassing the computational bottleneck of quantum-embedding theories for strong electron correlations with machine learning
John Rogers, Tsung-Han Lee, Sahar Pakdel +5
A cardinal obstacle to performing quantum-mechanical simulations of strongly-correlated matter is that, with the theoretical tools presently available, sufficiently-accurate comput…
Adaptive Density-Guided Approach to Double Incremental Potential Energy Surface Construction
Denis G. Artiukhin, Emil Lund Klinting, Carolin König +1
We present a combination of the recently developed double incremental expansion of potential energy surfaces with the well-established adaptive density-guided approach to grid cons…
Linear-scaling generation of potential energy surfaces using a double incremental expansion
Carolin König, Ove Christiansen
We present a combination of the incremental expansion of potential energy surfaces (PESs), known as n-mode expansion, with the incremental evaluation of the electronic energy in a…