Related papers: iGVPT2 : an interface to computational chemistry p…
The calculation of the anharmonic modes of small to medium sized molecules for assigning experimentally measured frequencies to the corresponding type of molecular motions is computationally challenging at sufficiently high levels of…
The determination of quartic force fields for use in vibrational second-order perturbation (VPT2) calculations, currently available in numerous electronic structure packages, becomes very expensive as the size of the molecule increases,…
We present a simple and efficient method to incorporate anharmonic effects in the vibrational \textcolor{black}{analyses} of molecules within density functional theory (DFT) calculations. This approach is closely related to the traditional…
Intramolecular symmetry-adapted perturbation theory (ISAPT) is a method to compute and decompose the noncovalent interaction energy between two molecular fragments A and B connected via a linker C. The existing ISAPT algorithm displays…
We present second-order molecular cluster perturbation theory (MCPT(2)), a linear scaling methodology to calculate arbitrarily large systems with explicit calculation of individual wavefunctions in a coupled-cluster framework. This new…
Quantum chemistry is one of the most promising applications for which quantum computing is expected to have significant impact. Despite considerable research in the field of electronic structure, calculating the vibrational properties of…
Estimating vibrational entropy is a significant challenge in thermodynamics and statistical mechanics due to its reliance on quantum mechanical properties. This paper introduces a quantum algorithm designed to estimate vibrational entropy…
The generalized pseudopotential theory (GPT) is a powerful method for deriving real-space transferable interatomic potentials. Using a coarse-grained electronic structure, one can explicitly calculate the pair ion-ion and multi-ion…
We present a novel formulation of the vibrational density matrix renormalization group (vDMRG) algorithm tailored to strongly anharmonic molecules described by general high-dimensional model representations of potential energy surfaces. For…
Embedding techniques allow the efficient description of correlations within localized fragments of large molecular systems, while accounting for their environment at a lower level of theory. We introduce FragPT2: a novel embedding framework…
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…
We present the AMBiT software package for general atomic structure calculations. This software implements particle-hole configuration interaction with many-body perturbation theory (CI+MBPT) for fully relativistic calculations of atomic…
We present a perturbative method for ab initio calculations of rotational and rovibrational effective Hamiltonians of both rigid and non-rigid molecules. Our approach is based on a curvilinear implementation of second order vibrational…
Cosmological perturbation theory is a powerful tool to predict the statistics of large-scale structure in the weakly non-linear regime, but even at 1-loop order it results in computationally expensive mode-coupling integrals. Here we…
We present a measurement-cost efficient implementation of Strongly-Contracted $N$-Electron Valence Perturbation Theory (SC-NEVPT2) for use on near-term quantum devices. At the heart of our algorithm we exploit the properties of adaptive…
Quantum computation is one of the most promising new paradigms for the simulation of physical systems composed of electrons and atomic nuclei, with applications in chemistry, solid-state physics, materials science, and molecular biology.…
We report internally contracted relativistic multireference configuration interaction (ic-MRCI), complete active space second-order perturbation (CASPT2), and strongly contracted n-electron valence state perturbation theory (NEVPT2) on the…
Vibrational spectroscopy is a cornerstone technique for molecular characterization and offers an ideal target for the computational investigation of molecular materials. Building on previous comprehensive assessments of efficient methods…
A new physical implementation for quantum computation is proposed. The vibrational modes of molecules are used to encode qubit systems. Global quantum logic gates are realized using shaped femtosecond laser pulses which are calculated…
A real-space formalism for density-functional perturbation theory (DFPT) is derived and applied for the computation of harmonic vibrational properties in molecules and solids. The practical implementation using numeric atom-centered…