Related papers: Using forces to accelerate first-principles anharm…
We aim to automatize the identification of collective variables to simplify and speed up enhanced sampling simulations of conformational dynamics in biomolecules. We focus on anharmonic low-frequency vibrations that exhibit fluctuations on…
We have formulated and implemented a fully charge-self-consistent density functional theory plus dynamical mean field theory methodology which enables an efficient calculation of the total energy of realistic correlated electron systems.…
We present example applications of an approach to first-principles calculations of vibrational properties of materials implemented within the Exabyte.io platform. We deploy models based on the Density Functional Perturbation Theory to…
The purpose of this article is to present theoretical values for the vibrational and rotational g-factors of several diatomic molecules. The calculations have been carried out at the Multi-Configurational Self-Consistent Field (MCSCF) level…
We implemented the derivative of the free energy functional with respect to the atom displacements, so called force, within the combination of Density Functional Theory and the Embedded Dynamical Mean Field Theory. We show that in…
Atomic force microscopy (AFM) is widely used to measure surface topography of solid, soft, and living matter at the nanoscale. Moreover, by mapping forces as a function of distance to the surface, AFM can provide a wealth of information…
The efficient and accurate calculation of how ionic quantum and thermal fluctuations impact the free energy of a crystal, its atomic structure, and phonon spectrum is one of the main challenges of solid state physics, especially when strong…
We show that following the standard mantra of quantum chemistry and diagonalizing the Born-Oppenheimer (BO) Hamiltonian $\hat H_{\rm BO}(\bm R)$ is not the optimal means to construct potential energy surfaces. A better approach is to…
We introduce an efficient scheme for the molecular dynamics of electronic systems by means of quantum Monte Carlo. The evaluation of the (Born-Oppenheimer) forces acting on the ionic positions is achieved by two main ingredients: i) the…
A quantum-field approach to studying the Bose systems at finite temperatures and in states with spontaneously broken symmetry, in particular in a superfluid state, is proposed. A generalized model of a self-consistent field (SCF) for…
Understanding how structural flexibility affects the properties of metal-organic frameworks (MOFs) is crucial for the design of better MOFs for targeted applications. Flexible MOFs can be studied with molecular dynamics simulations, whose…
Vibrational heat-bath configuration interaction (VHCI) -- a selected configuration interaction technique for vibrational structure theory -- has recently been developed in two independent works [J. Chem. Phys. 154, 074104 (2021); Mol. Phys.…
We introduce a method for computing quantum mechanical forces through surface integrals over the stress tensor within the framework of density functional theory. This approach avoids the inaccuracies of traditional force calculations using…
Optical force responses underpin nanophotonic actuator design, which requires a large number of force simulations to optimize structures. Commonly used computation methods, such as the finite-difference time-domain (FDTD) method, are…
Phonons crucially impact a variety of properties of organic semiconductor materials. For instance, charge- and heat transport depend on low-frequency phonons, while for other properties, such as the free energy, especially high-frequency…
While the success of density functional theory (DFT) has led to its use in a wide variety of fields such as physics, chemistry, materials science and biochemistry, it has long been recognised that conventional methods are very inefficient…
We propose a new method to characterize the spatial distribution of particles' vibrations in solids with much lower computational costs compared to the usual normal mode analysis. We excite the specific vibrational mode in a two dimensional…
Raman spectroscopy is a powerful experimental technique for characterizing molecules and materials that is used in many laboratories. First-principles theoretical calculations of Raman spectra are important because they elucidate the…
In multifrequency atomic force microscopy higher eigenmodes are externally excited to enhance resolution and contrast while simultaneously increasing the number of experimental observables with the use of gentle forces. Here, the…
A new method for extracting force constants (FC) from first principles is introduced. It requires small supercells but very accurate forces. In principle, provided that forces are accurate enough, it can extract harmonic as well as…