Andreas Dreuw
Andreas Dreuw
Interdisciplinary Center for Scientific Computing, Ruprecht-Karls University, Heidelberg, Germany
Patvirtintas el. paštas
Advances in molecular quantum chemistry contained in the Q-Chem 4 program package
Y Shao, Z Gan, E Epifanovsky, ATB Gilbert, M Wormit, J Kussmann, ...
Molecular Physics 113 (2), 184-215, 2015
Advances in methods and algorithms in a modern quantum chemistry program package
Y Shao, LF Molnar, Y Jung, J Kussmann, C Ochsenfeld, ST Brown, ...
Physical Chemistry Chemical Physics 8 (27), 3172-3191, 2006
Single-reference ab initio methods for the calculation of excited states of large molecules
A Dreuw, M Head-Gordon
Chemical reviews 105 (11), 4009-4037, 2005
Failure of time-dependent density functional theory for long-range charge-transfer excited states: the zincbacteriochlorin− bacteriochlorin and bacteriochlorophyll− spheroidene …
A Dreuw, M Head-Gordon
Journal of the American Chemical Society 126 (12), 4007-4016, 2004
Long-range charge-transfer excited states in time-dependent density functional theory require non-local exchange
A Dreuw, JL Weisman, M Head-Gordon
The Journal of chemical physics 119 (6), 2943-2946, 2003
Openmolcas: From source code to insight
IF Galván, M Vacher, A Alavi, C Angeli, J Autschbach, JJ Bao, SI Bokarev, ...
Journal of Chemical Theory and Computation, 2019
Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package
E Epifanovsky, ATB Gilbert, X Feng, J Lee, Y Mao, N Mardirossian, ...
The Journal of chemical physics 155 (8), 2021
The algebraic diagrammatic construction scheme for the polarization propagator for the calculation of excited states
A Dreuw, M Wormit
Wiley Interdisciplinary Reviews: Computational Molecular Science 5 (1), 82-95, 2015
New tools for the systematic analysis and visualization of electronic excitations. I. Formalism
F Plasser, M Wormit, A Dreuw
The Journal of chemical physics 141 (2), 2014
Multiply charged anions in the gas phase
A Dreuw, LS Cederbaum
Chemical reviews 102 (1), 181-200, 2002
Simulating X-ray spectroscopies and calculating core-excited states of molecules
P Norman, A Dreuw
Chemical reviews 118 (15), 7208-7248, 2018
New tools for the systematic analysis and visualization of electronic excitations. II. Applications
F Plasser, SA Bäppler, M Wormit, A Dreuw
The Journal of chemical physics 141 (2), 2014
How much double excitation character do the lowest excited states of linear polyenes have?
JH Starcke, M Wormit, J Schirmer, A Dreuw
Chemical physics 329 (1-3), 39-49, 2006
The third-order algebraic diagrammatic construction method (ADC (3)) for the polarization propagator for closed-shell molecules: Efficient implementation and benchmarking
PHP Harbach, M Wormit, A Dreuw
The Journal of Chemical Physics 141 (6), 2014
Investigating Excited Electronic States using the Algebraic Diagrammatic Construction (ADC) Approach of the Polarisation Propagator
M Wormit, DR Rehn, PHP Harbach, J Wenzel, CM Krauter, E Epifanovsky, ...
Molecular Physics, 1-21, 2014
Advances in quantum mechanochemistry: electronic structure methods and force analysis
T Stauch, A Dreuw
Chemical Reviews 116 (22), 14137-14180, 2016
Calculating core‐level excitations and X‐ray absorption spectra of medium‐sized closed‐shell molecules with the algebraic‐diagrammatic construction scheme for the polarization …
J Wenzel, M Wormit, A Dreuw
Journal of Computational Chemistry 35 (26), 1900-1915, 2014
Charge-transfer state as a possible signature of a zeaxanthin− chlorophyll dimer in the non-photochemical quenching process in green plants
A Dreuw, GR Fleming, M Head-Gordon
The Journal of Physical Chemistry B 107 (27), 6500-6503, 2003
New implementation of high‐level correlated methods using a general block tensor library for high‐performance electronic structure calculations
E Epifanovsky, M Wormit, T Kuś, A Landau, D Zuev, K Khistyaev, ...
Journal of computational chemistry 34 (26), 2293-2309, 2013
Exciton analysis of many-body wave functions: Bridging the gap between the quasiparticle and molecular orbital pictures
SA Bäppler, F Plasser, M Wormit, A Dreuw
Physical Review A 90 (5), 052521, 2014
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Straipsniai 1–20