1.5k citations · 2.3k across the 45 of their papers we have counts for
46 papers
Fast and Accurate Excitation Energies from Density Matrix Renormalization Group Calculations Improved by Machine Learning
Pavlo Golub, Libor Veis
An estimation of optoelectronic properties is a crucial necessity and an ongoing challenge in modern functional material science. This involves accurate accessing of ground and exc…
GW and Bethe-Salpeter Theory for Molecular Polaritons, Quasiparticles, and Excitons
Soohaeng Yoo Willow, Gi Beom Sim, Tae Hyeon Park +6
The electron self-energy is central to quasiparticle theory, yet how an optical cavity enters it remains unclear. We address this question for a molecule in a single-mode cavity us…
Stochastic Cluster Expansion for Excited State Energies
Annabelle Canestraight, Russell Miller, Libor Veis +1
Excited-state electronic structure in strongly correlated systems remains challenging due to the exponential scaling of the many-body Hilbert space and the difficulty of constructi…
Strongly entangled Quantum Spin Rings driven by Hückel rule
Manish Kumar, Deng-Yuan Li, Zhangyu Yuan +11
Quantum spin rings represent an intriguing platform for studying unconventional magnetic order and exotic quantum phases, and they are also promising materials for emerging quantum…
Why Projection-Based DMRG-in-DFT Cannot Be Exact, Even with the Exact Exchange-Correlation Functional
Enzo Monino, Daria Drwal, Michał Hapka +2
We establish the theoretical foundations for embedding a correlated wave function in an environment formed by Kohn-Sham orbitals. We show that introducing an approximation which eq…
A Stochastic Cluster Expansion for Electronic Correlation in Large Systems
Annabelle Canestraight, Anthony J. Dominic, Andres Montoya-Castillo +2
Accurate many-body treatments of condensed-phase systems are challenging because correlated solvers such as full configuration interaction (FCI) and the density matrix renormalizat…
Projection-based DMRG-in-DFT embedding corrected by non-additive exchange-correlation
Enzo Monino, Daria Drwal, Pavel Beran +3
The projection-based wave function (WF)-in-DFT embedding enables an efficient description of both the energetics and properties of large and complex chemical systems, with accuracy…
Integrated Software/Hardware Execution Models for High-Accuracy Methods in Chemistry
Nicholas Bauman, Ajay Panyala, Libor Veis +7
The effective deployment and application of advanced methodologies for quantum chemistry is inherently linked to the optimal usage of emerging and highly diversified computational…
Correcting basis set incompleteness in wave function correlation energy by dressing electronic Hamiltonian with an effective short-range interaction
Michał Hapka, Aleksandra Tucholska, Marcin Modrzejewski +3
We propose a general approach to reducing basis set incompleteness error in electron correlation energy calculations. The correction is computed alongside the correlation energy in…
Theory of scanning tunneling spectroscopy beyond one-electron molecular orbitals: can we image molecular orbitals?
Manish Kumar, Diego Soler, Marco Lozano +3
The interpretation of experimental spatially resolved scanning tunneling spectroscopy (STS) maps of close-shell molecules on surfaces is usually interpreted within the framework of…
Quantum Chemical Density Matrix Renormalization Group Method Boosted by Machine Learning
Pavlo Golub, Chao Yang, Vojtěch Vlček +1
Accurate electronic structure calculations are essential in modern materials science, but strongly correlated systems pose a significant challenge due to their computational cost.…
Density Matrix Renormalization Group Approach Based on the Coupled-Cluster Downfolded Hamiltonians
Nicholas Bauman, Libor Veis, Karol Kowalski +1
The Density Matrix Renormalization Group (DMRG) method has become a prominent tool for simulating strongly correlated electronic systems characterized by dominant static correlatio…
Polaritonic Chemistry using the Density Matrix Renormalization Group Method
Mikuláš Matoušek, Nam Vu, Niranjan Govind +2
The emerging field of polaritonic chemistry explores the behavior of molecules under strong coupling with cavity modes. Despite recent developments in ab initio polaritonic methods…
Variational quantum eigensolver boosted by adiabatic connection
Mikuláš Matoušek, Katarzyna Pernal, Fabijan Pavošević +1
In this work we integrate the variational quantum eigensolver (VQE) with the adiabatic connection (AC) method for efficient simulations of chemical problems on near-term quantum co…
Highly-Entangled Polyradical Nanographene with Coexisting Strong Correlation and Topological Frustration
Shaotang Song, Andrés Pinar Solé, Adam Matěj +12
Open-shell benzenoid polycyclic aromatic hydrocarbons, known as magnetic nanographenes, exhibit unconventional p-magnetism arising from topological frustration or strong electronic…
Hilbert space multireference coupled clusters tailored by matrix product states
Ondrej Demel, Jan Brandejs, Jakub Lang +4
The DMRG method, despite its favorable scaling, it is in practice not suitable for computations of dynamic correlation. Several approaches to include that in post-DMRG methods exis…
Projection-based Density Matrix Renormalization Group in Density Functional Theory Embedding
Pavel Beran, Katarzyna Pernal, Fabijan Pavosevic +1
The density matrix renormalization group (DMRG) method has already proved itself as a very efficient and accurate computational method, which can treat large active spaces and capt…
Toward more accurate adiabatic connection approach for multireference wave functions
Mikuláš Matoušek, Michał Hapka, Libor Veis +1
A multiconfigurational adiabatic connection (AC) formalism is an attractive approach to computing dynamic correlation within CASSCF and DMRG models. Practical realizations of AC ha…
Efficient adiabatic connection approach for strongly correlated systems. Application to singlet-triplet gaps of biradicals
Daria Drwal, Pavel Beran, Michał Hapka +4
Strong correlation can be essentially captured with multireference wavefunction methods such as complete active space self-consistent field (CASSCF) or density matrix renormalizati…
Density matrix renormalization group with dynamical correlation via adiabatic connection
Pavel Beran, Mikuláš Matoušek, Michał Hapka +2
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 correlate…
The Effect of Geometry, Spin and Orbital Optimization in Achieving Accurate, Fully-Correlated Results for Iron-Sulfur Cubanes
Carlos Mejuto-Zaera, Demeter Tzeli, David Williams-Young +6
Iron-sulfur clusters comprise an important functional motif of the catalytic centers of biological systems, capable of enabling important chemical transformations at ambient condit…
Automatic selection of active spaces for strongly correlated systems using machine learning algorithms
Pavlo Golub, Andrej Antalik, Libor Veis +1
The active-space quantum chemical methods could provide very accurate description of strongly correlated electronic systems, which is of tremendous value for natural sciences. The…
Variational Quantum Eigensolver for Approximate Diagonalization of Downfolded Hamiltonians using Generalized Unitary Coupled Cluster Ansatz
Nicholas P. Bauman, Jaroslav Chládek, Libor Veis +2
In this paper we discuss the utilization of Variational Quantum Solver (VQE) and recently introduced Generalized Unitary Coupled Cluster (GUCC) formalism for the diagonalization of…
DMRG on top of plane-wave Kohn-Sham orbitals: case study of defected boron nitride
Gergely Barcza, Viktor Ivády, Tibor Szilvási +4
In this paper, we analyze the numerical aspects of the inherently multi-reference density matrix renormalization group (DMRG) calculations on top of the periodic Kohn-Sham density…