Related papers: Quantum dynamical correlations: Effective potentia…
In this work we study the correlation energy of the quantized electron gas of uniform density at temperature $T=0$. To do so we utilize methods from classical statistical mechanics. The basis for this is the Feynman path integral for the…
Starting from the geometric description of quantum systems, we propose a novel approach to time-independet dissipative quantum processes according to which the energy is dissipated but the coherence of the states is preserved. Our proposal…
The application of the conventional theory of macroparameter fluctuations has been shown to go beyond the framework of the thermodynamic description in a number of cases. The principles of the theory of quantum-thermal fluctuations of…
We introduce the notion of empirical coordination for quantum correlations. Quantum mechanics enables the calculation of probabilities for experimental outcomes, emphasizing statistical averages rather than detailed descriptions of…
Recently, we developed a new method for generating effective core potentials (ECPs) using valence energy isospectrality with explicitly correlated all-electron (AE) excitations and norm-conservation criteria. We apply this methodology to…
Including quantum mechanical effects on the dynamics of nuclei in the condensed phase is challenging, because the complexity of exact methods grows exponentially with the number of quantum degrees of freedom. Efforts to circumvent these…
In this work, we present a compact analytical approximation for the quantum partition function of systems composed of quantum oscillators. The proposed formula is general and applicable to an arbitrary number of oscillators described by a…
We present a novel approach to investigate the long-time stochastic dynamics of multi-dimensional classical systems, in contact with a heat-bath. When the potential energy landscape is rugged, the kinetics displays a decoupling of short and…
Understanding the role of correlations in quantum systems is both a fundamental challenge as well as of high practical relevance for the control of multi-particle quantum systems. Whereas a lot of research has been devoted to study the…
Redox processes are important in chemistry, with applications in biomedicine, chemical analysis, among others. As many redox experiments are also performed at a fixed value of pH, having an efficient computational method to support…
We present a new approach for the two-temperature molecular dynamics (MD) model for coupled simulations of electronic and phonon heat conduction in nanoscale systems. The proposed method uses a master equation to perform heat conduction of…
The Coupled Cluster (CC) method is used to compute the electronic correlation energy in atoms and molecules and often leads to highly accurate results. However, due to its single-reference nature, standard CC in its projected form fails to…
We perform benchmark simulations using the time-dependent variational approach with the multiple Davydov Ansatz (mDA) to study realtime nonequilibrium dynamics in a single qubit model coupled to two thermal baths with distinct temperatures.…
Thermal machines are physical systems designed to convert thermal energy into practical work through cyclic state transformations. A key component in such a machine is a clock-equipped control element that dictates which interaction…
Identical particle correlations at fixed multiplicity are considered by means of quantum canonical ensemble of finite systems. We calculate one-particle momentum spectra and two-particle Bose-Einstein correlation functions in the ideal gas…
The coupled-trajectory mixed quantum classical method (CTMQC), derived from the exact factorization approach, has successfully predicted photo-chemical dynamics in a number of interesting molecules, capturing population transfer and…
Pseudo-arclength continuation is a well-established method for generating a numerical curve approximating the solution of an underdetermined system of nonlinear equations. It is an inherently sequential predictor-corrector method in which…
Multitime quantum correlation functions are central objects in physical science, offering a direct link between experimental observables and the dynamics of an underlying model. While experiments such as 2D spectroscopy and quantum control…
In the study of non-adiabatic chemical processes such as photocatalysis and photosynthesis, non-adiabatic molecular dynamics (NAMD) is an indispensable theoretical tool, which requires precise potential energy surfaces (PESs) of ground and…
In the second part of this paper in micro canonical ensemble the new numerical approach for consideration of quantum dynamics and calculations of the average values of quantum operators and time correlation functions in the Wigner…