Research
Research
Research
Research
21+ open-access research outputs.
We develop and numerically analyze an algebraic-geometric framework for spin-adapted coupled-cluster (CC) theory. Since the electronic Hamiltonian is SU(2)-invariant, physically relevant quantum state…
A partial-active-space (PAS) multi-state (MS) multi-reference second-order perturbation theory (MRPT2) for the electronic structure of strongly correlated systems of electrons, dubbed PASPT2, is formu…
We present a velocity-gauge formalism for computing nonlinear current response functions in periodic systems and apply it to the Su-Schrieffer-Heeger (SSH) model as a minimal topological testbed. By r…
Machine learning (ML) has emerged as a promising tool for simulating quantum dissipative dynamics. However, existing methods often struggle to enforce key physical constraints, such as trace conservat…
We derive the non-adiabatic ring polymer molecular dynamics (RPMD) approach in the phase space of the SU(N) Lie Group. This method, which we refer to as the spin mapping non-adiabatic RPMD (SM-NRPMD),…
We report a spin-free formulation of the multireference (MR) driven similarity renormalization group (DSRG) by employing the ensemble normal ordering of Mukherjee and Kutzelnigg [W. Kutzelnigg and D. …
We recently derived a spin-mapping approach for treating the nonadiabatic dynamics of a two-level system in a classical environment [J. Chem. Phys. 151, 044119 (2019)] based on the well-known quantum …
We present a second-order formulation of multi-reference algebraic diagrammatic construction theory [Sokolov, A. Yu. J. Chem. Phys. 2018, 149, 204113] for simulating photoelectron spectra of strongly …
We provide a spin-adapted formulation of the Full Configuration Interaction Quantum Monte Carlo (FCIQMC) algorithm, based on the Graphical Unitary Group Approach (GUGA), which enables the exploitation…
We present a new approach for simulating X-ray absorption spectra based on linear-response density cumulant theory (LR-DCT) [A. V. Copan and A. Yu. Sokolov, J. Chem. Theory Comput., 2018, 14, 4097 - 4…
Electronic decoherence processes in molecules and materials are usually thought and modeled via schemes for the system-bath evolution in which the bath is treated either implicitly or approximately. H…
The equilibrium carbon-carbon bond lengths in $\pi$-electron hydrocarbons are very sensitive to the electronic ground-state characteristic. In the recent two papers by Stolarczyk and Krygowski (to app…
We present a new wavefunction ansatz that combines the strengths of spin projection with the language of matrix product states (MPS) and matrix product operators (MPO) as used in the density matrix re…
The variational calculation of the two-electron reduced density matrix (2-RDM) is extended to periodic molecular systems. If the 2-RDM theory is extended to the periodic case without consideration of …
We extend our previous work [J. Chem. Phys, \textbf{136}, 124121], which described a spin-adapted (SU(2) symmetry) density matrix renormalization group (DMRG) algorithm, to additionally utilize genera…
For arbitrary values n and l quantum numbers, we present the solutions of the 3-dimensional Schrodinger wave equation with the pseudoharmonic potential via SU(1,1) Spectrum Generating Algebra (SGA) ap…
The scattering and recombination processes between two triplet excitons in conjugated polymers are investigated by using a nonadiabatic evolution method, based on an extended Su-Schrieffer-Heeger mode…
We suggest to use for $XY_2$ molecules some results previously established in a series of articles for vibrational modes and electronic states with an $E$ symmetry type. We first summarize the formali…
The quantum algebra suq(2) is introduced as a deformation of the ordinary Lie algebra su(2). This is achieved in a simple way by making use of $q$-bosons. In connection with the quantum algebra suq(2)…
Variations in the band structures of C60-polymers are studied, when pi-conjugation conditions are changed. We look at band structures in order to discuss a metal-insulator transition, using a semi-emp…
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