Search Results - "DENSITY matrices"

1

Academic Journal

Zombie cats on the quantum–classical frontier: Wigner–Moyal and semiclassical limit dynamics of quantum coherence in molecules.

Authors: Green, Austin T., Martens, Craig C.

Source: Journal of Chemical Physics; 11/28/2023, Vol. 159 Issue 20, p1-7, 7p

Subject Terms: QUANTUM theory, DENSITY matrices, SEMICLASSICAL limits, QUANTUM mechanics, PHASE space, QUANTUM coherence, WAVE packets

2

Academic Journal

Separation of metric in Wick's theorem.

Authors: Tokmachev, Andrey M.

Source: Journal of Chemical Physics; 11/21/2023, Vol. 159 Issue 19, p1-7, 7p

Subject Terms: WAVE functions, QUANTUM chemistry, CUMULANTS, DENSITY matrices

3

Academic Journal

Response properties in phaseless auxiliary field quantum Monte Carlo.

Authors: Mahajan, Ankit, Kurian, Jo S., Lee, Joonho, Reichman, David R., Sharma, Sandeep

Source: Journal of Chemical Physics; 11/14/2023, Vol. 159 Issue 18, p1-10, 10p

Subject Terms: AUTOMATIC differentiation, QUANTUM Monte Carlo method, DENSITY functional theory, MOLECULAR magnetic moments, DIPOLE moments, NUMERICAL calculations, DENSITY matrices, COVARIANCE matrices

4

Academic Journal

Short-range screened density matrix functional for proper descriptions of thermochemistry, thermochemical kinetics, nonbonded interactions, and singlet diradicals.

Authors: Ai, Wenna, Su, Neil Qiang, Fang, Wei-Hai

Source: Journal of Chemical Physics; 11/7/2023, Vol. 159 Issue 17, p1-8, 8p

Subject Terms: THERMOCHEMISTRY, DENSITY matrices, BIRADICALS, DENSITY functionals, DENSITY functional theory

5

Academic Journal

Efficient calculation of electronic coupling integrals with the dimer projection method via a density matrix tight-binding potential.

Authors: Kohn, J. T., Gildemeister, N., Grimme, S., Fazzi, D., Hansen, A.

Source: Journal of Chemical Physics; 10/14/2023, Vol. 159 Issue 14, p1-11, 11p

Subject Terms: DENSITY matrices, ORGANIC semiconductors, ORGANIC field-effect transistors, PHOSPHORESCENCE, CHARGE exchange, CHARGE transfer, SOLAR cells, SEMICONDUCTOR design, LIGHT emitting diodes

6

Academic Journal

Anatomy of path integral Monte Carlo: Algebraic derivation of the harmonic oscillator's universal discrete imaginary-time propagator and its sequential optimization.

Authors: Chin, Siu A.

Source: Journal of Chemical Physics; 10/7/2023, Vol. 159 Issue 13, p1-12, 12p

Subject Terms: HARMONIC oscillators, PATH integrals, CONTRACTION operators, DENSITY matrices, HYPERBOLIC functions

7

Academic Journal

Electron density-based protocol to recover the interacting quantum atoms components of intermolecular binding energy.

Authors: Anisimov, Aleksei A., Ananyev, Ivan V.

Source: Journal of Chemical Physics; 9/28/2023, Vol. 159 Issue 12, p1-12, 12p

Subject Terms: BINDING energy, MOLECULAR clusters, DENSITY matrices, DENSITY functional theory, ATOMS

8

Academic Journal

Determination of electronic excitation energies within the doubly occupied configuration interaction space by means of the Hermitian operator method.

Authors: Garros, Adán, Alcoba, Diego R., Capuzzi, Pablo, Lain, Luis, Torre, Alicia, Oña, Ofelia B., Dukelsky, Jorge

Source: Journal of Chemical Physics; 9/28/2023, Vol. 159 Issue 12, p1-9, 9p

Subject Terms: HERMITIAN operators, ELECTRONIC excitation, DENSITY matrices, EQUATIONS of motion, EQUATIONS

9

Academic Journal

Spin–flip dynamics in core-excited states in the basis of irreducible spherical tensor operators.

Authors: Romig, Thies, Kochetov, Vladislav, Bokarev, Sergey I.

Source: Journal of Chemical Physics; 9/21/2023, Vol. 159 Issue 11, p1-13, 13p

Subject Terms: TENSOR products, TRANSITION metal compounds, DENSITY matrices, ANGULAR momentum (Mechanics)

10

Academic Journal

Intruder-free cumulant-truncated driven similarity renormalization group second-order multireference perturbation theory.

Authors: Li, Shuhang, Misiewicz, Jonathon P., Evangelista, Francesco A.

Source: Journal of Chemical Physics; 9/21/2023, Vol. 159 Issue 11, p1-13, 13p

Subject Terms: RENORMALIZATION group, PERTURBATION theory, DENSITY matrices, ELECTRON configuration, POTENTIAL energy surfaces, RENORMALIZATION (Physics), ELECTRONIC structure

11

Academic Journal

A fast, dense Chebyshev solver for electronic structure on GPUs.

Authors: Finkelstein, Joshua, Negre, Christian F. A., Fattebert, Jean-Luc

Source: Journal of Chemical Physics; 9/14/2023, Vol. 159 Issue 10, p1-11, 11p

Subject Terms: MATRIX multiplications, DENSITY matrices, SQUARE root, FERMI level, QUANTUM chemistry, GRAPHICS processing units

12

Academic Journal

Quantum dynamics simulations of the 2D spectroscopy for exciton polaritons.

Authors: Mondal, M. Elious, Koessler, Eric R., Provazza, Justin, Vamivakas, A. Nickolas, Cundiff, Steven T., Krauss, Todd D., Huo, Pengfei

Source: Journal of Chemical Physics; 9/7/2023, Vol. 159 Issue 9, p1-16, 16p

Subject Terms: QUANTUM theory, POLARITONS, DENSITY matrices, ELECTRONIC spectra, SPECTROMETRY, POLARONS, PHONONS

13

Academic Journal

Elucidating the conformational change and electronic absorption spectrum of p-dimethylamino-cinnamaldehyde merocyanine across different solvent polarities.

Authors: Franco, Leandro R., Fonseca, Tertius L., Coutinho, Kaline, Georg, Herbert C.

Source: Journal of Chemical Physics; 8/21/2023, Vol. 159 Issue 7, p1-14, 14p

Subject Terms: ABSORPTION spectra, MOLECULAR absorption spectra, ELECTRONIC spectra, POLAR solvents, DENSITY matrices, SOLVENTS, CHARGE transfer

14

Academic Journal

Fundamental limitations on gain of terahertz quantum cascade lasers.

Authors: Shvartsman, L. D., Laikhtman, B.

Source: Journal of Applied Physics; 8/14/2023, Vol. 134 Issue 6, p1-14, 14p

Subject Terms: QUANTUM cascade lasers, DENSITY matrices, PHOTON emission, HEISENBERG uncertainty principle, QUANTUM tunneling, PHONONS

15

Academic Journal

N-representability violations in truncated equation-of-motion coupled-cluster methods.

Authors: Yuwono, Stephen H., DePrince III, A. Eugene

Source: Journal of Chemical Physics; 8/7/2023, Vol. 159 Issue 5, p1-11, 11p

Subject Terms: DENSITY matrices, ELECTRON density

16

Academic Journal

A unified density matrix functional construction of quantum baths in density matrix embedding theory beyond the mean-field approximation.

Authors: Sekaran, Sajanthan, Bindech, Oussama, Fromager, Emmanuel

Source: Journal of Chemical Physics; 7/21/2023, Vol. 159 Issue 3, p1-12, 12p

Subject Terms: DENSITY matrices, EMBEDDING theorems, STANDARDS

17

Academic Journal

PathSum: A C++ and Fortran suite of fully quantum mechanical real-time path integral methods for (multi-)system + bath dynamics.

Authors: Kundu, Sohang, Makri, Nancy

Source: Journal of Chemical Physics; 6/14/2023, Vol. 158 Issue 22, p1-16, 16p

Subject Terms: PATH integrals, FORTRAN, C++, DENSITY matrices, MATRIX multiplications, ITERATIVE learning control

18

Academic Journal

Electronic specific heat capacities and entropies from density matrix quantum Monte Carlo using Gaussian process regression to find gradients of noisy data.

Authors: Van Benschoten, William Z., Weiler, Laura, Smith, Gabriel J., Man, Songhang, DeMello, Taylor, Shepherd, James J.

Source: Journal of Chemical Physics; 6/7/2023, Vol. 158 Issue 21, p1-19, 19p

Subject Terms: SPECIFIC heat capacity, KRIGING, DENSITY matrices, SPECIFIC heat, FINITE differences, ENTROPY, NUMERICAL integration, AERODYNAMIC noise

19

Academic Journal

The Grassmann interpolation method for spin-unrestricted open-shell systems.

Authors: Tan, Jake A., Lao, Ka Un

Source: Journal of Chemical Physics; 6/7/2023, Vol. 158 Issue 21, p1-8, 8p

Subject Terms: DENSITY matrices, INTERPOLATION, MOLECULAR shapes, RADICAL cations, ATOMIC charges, HARTREE-Fock approximation

20

Academic Journal

High-performance strategies for the recent MRSF-TDDFT in GAMESS.

Authors: Komarov, Konstantin, Mironov, Vladimir, Lee, Seunghoon, Pham, Buu Q., Gordon, Mark S., Choi, Cheol Ho

Source: Journal of Chemical Physics; 5/21/2023, Vol. 158 Issue 19, p1-12, 12p

Subject Terms: TIME-dependent density functional theory, DENSITY matrices, QUANTUM chemistry, EXCITED states, FOULING

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