相关论文: Imaginary shift in CASPT2 nuclear gradient and der…
We report the development of the theory and computer program for analytical nuclear energy gradients for (extended) multi-state complete active space perturbation theory (CASPT2) with full internal contraction. The vertical shifts are also…
Analytical nuclear gradients for fully internally contracted complete active space second-order perturbation theory (CASPT2) are reported. This implementation has been realized by an automated code generator that can handle spin-free…
Analytic gradient routines are a desirable feature for quantum mechanical methods, allowing for efficient determination of equilibrium and transition state structures and several other molecular properties. In this work, we present…
We present and test a new numerical method to determine second-order Lagrangian displacement fields in the context of modified gravity (MG) theories. We start from the extension of Lagrangian Perturbation Theory to a class of MG models that…
Efficient representations of the Hamiltonian such as double factorization drastically reduce circuit depth or number of repetitions in error corrected and noisy intermediate scale quantum (NISQ) algorithms for chemistry. We report a…
Large-scale cosmological simulations are an indispensable tool for modern cosmology. To enable model-space exploration, fast and accurate predictions are critical. In this paper, we show that the performance of such simulations can be…
The effective field theory (EFT) of cosmological perturbations is a useful framework to deal with the low-energy degrees of freedom present for inflation and dark energy. We review the EFT for modified gravitational theories by starting…
The probability of non-radiative transitions in photochemical dynamics is determined by the derivative couplings, the couplings between different electronic states through the nuclear degrees of freedom. Efficient and accurate evaluation of…
We derive and implement analytic nuclear gradients and derivative couplings for a constrained Complete Active Space Self-Consistent Field with a small active space designed to model electron or hole transfer. Using a Lagrangian formalism,…
The effective field theory of cosmological perturbations stems from considering a cosmological background solution as a state displaying spontaneous breaking of time translations and (adiabatic) perturbations as the related Nambu-Goldstone…
We present a systematic exposition of the Lagrangian field theory for the massive spin-two field generated in higher-derivative gravity. It has been noticed by various authors that this nonlinear field overcomes the well known inconsistency…
We introduce a new variant of the complete active space second-order perturbation theory (CASPT2) method that performs similarly to multistate CASPT2 (MS-CASPT2) in regions of the potential energy surface where the electronic states are…
The gradient expansion of the kinetic energy functional, when applied for atoms or finite systems, usually grossly overestimates the energy in the fourth order and generally diverges in the sixth order. We avoid the divergence of the…
We study Lagrangian Perturbation Theory (LPT) and its regularization in the Effective Field Theory (EFT) approach. We evaluate the LPT displacement with the same phases as a corresponding $N$-body simulation, which allows us to compare…
We propose two different schemes for second-order perturbation theory with spin-projected Hartree-Fock. Both schemes employ the same ansatz for the first-order wave function, which is a linear combination of spin-projected configurations.…
Accurately modeling photochemical reactions is difficult due to the presence of conical intersections and locally avoided crossings as well as the inherently multiconfigurational character of excited states. As such, one needs a multi-state…
We formulate a finite-size particle numerical model of strongly magnetized plasmas in the drift-kinetic approximation. We use the phase space action as an alternative to previous variational formulations based on Low's Lagrangian or on a…
The analytic energy gradients in the atomic orbital representation have recently been published (J. Chem. Phys. 146, 014102, 2017) within the framework of the natural orbital functional theory (NOFT). We provide here an alternative…
The second-order multireference driven similarity renormalization group perturbation theory (DSRG-MRPT2) theory provides an efficient means of correcting the dynamical correlation with the multiconfiguration reference function. The…
Generating motions for robots interacting with objects of various shapes is a complex challenge, further complicated by the robot geometry and multiple desired behaviors. While current robot programming tools (such as inverse kinematics,…